logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NANOSIN-ZINC00994994

 MMsINC code: MMs02193329
Type: Neutral
Formula: C27H23N5O4S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2oc(
cc2)C)cc1
InChI:   InChI=1/C27H23N5O4S/c1-16-14-26(29-18(3)28-16)32-37(34,35)20-11-9-19(10-12-20)30-27(33)22-15-24(25-13-8-17(2)36-25)31-23-7-5-4-6-21(22)23/h4-15H,1-3H3,(H,30,33)(H,28,29,32)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=85.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.578 g/mol  logS: -7.40107  SlogP: 5.26316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986441  Sterimol/B1: 1.969  Sterimol/B2: 4.65157  Sterimol/B3: 6.16868
  Sterimol/B4: 12.1925  Sterimol/L: 19.3626 
 
 Surface and Volume Properties
  Accessible surface: 809.544  Positive charged surface: 446.01  Negative charged surface: 357.785  Volume: 464.5
  Hydrophobic surface: 643.602  Hydrophilic surface: 165.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.