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


IBS-ZINC01019157

 MMsINC code: MMs01760288
Type: Tautomer
Formula: C29H31N3O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1c
cc(cc1)C(C)(C)C
InChI:   InChI=1/C29H31N3O5S/c1-29(2,3)22-12-8-20(9-13-22)25-24(27(34)28(35)32(25)18-19-7-6-16-30-17-19)26(33)21-10-14-23(15-11-21)38(36,37)31(4)5/h6-17,24-25H,18H2,1-5H3/t24-,25+/m0/s1

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)=134.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.649 g/mol  logS: -6.20384  SlogP: 4.143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881194  Sterimol/B1: 2.32497  Sterimol/B2: 4.11539  Sterimol/B3: 4.38387
  Sterimol/B4: 10.3682  Sterimol/L: 19.211 
 
 Surface and Volume Properties
  Accessible surface: 780.478  Positive charged surface: 484.997  Negative charged surface: 295.481  Volume: 499
  Hydrophobic surface: 562.994  Hydrophilic surface: 217.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01760287
IBS-ZINC01019157