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


CHEMDIV-ZINC06736786

 MMsINC code: MMs01004862
Type: Neutral
Formula: C18H27N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(CC(C)C)C(=O)NC(C)(C)C)ccc2nc1C
InChI:   InChI=1/C18H27N3O3S2/c1-11(2)9-15(17(22)20-18(4,5)6)21-26(23,24)13-7-8-14-16(10-13)25-12(3)19-14/h7-8,10-11,15,21H,9H2,1-6H3,(H,20,22)/t15-/m1/s1

Download   format file 
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)=66.6057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.564 g/mol  logS: -4.61388  SlogP: 3.21242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17625  Sterimol/B1: 2.26225  Sterimol/B2: 3.34725  Sterimol/B3: 6.86278
  Sterimol/B4: 8.09263  Sterimol/L: 16.3743 
 
 Surface and Volume Properties
  Accessible surface: 636.559  Positive charged surface: 380.347  Negative charged surface: 256.212  Volume: 370.75
  Hydrophobic surface: 454.683  Hydrophilic surface: 181.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.