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CHEMDIV-ZINC02924792

 MMsINC code: MMs00892071
Type: Neutral
Formula: C18H17ClN4O3S
SMILES:   Clc1cc(NC(=O)CNC(=O)CN2C=Nc3sc(C)c(c3C2=O)C)ccc1
InChI:   InChI=1/C18H17ClN4O3S/c1-10-11(2)27-17-16(10)18(26)23(9-21-17)8-15(25)20-7-14(24)22-13-5-3-4-12(19)6-13/h3-6,9H,7-8H2,1-2H3,(H,20,25)(H,22,24)

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Potential Energy
Epot(MMFF94)=75.0073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.878 g/mol  logS: -5.3239  SlogP: 2.88884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400481  Sterimol/B1: 1.969  Sterimol/B2: 3.45104  Sterimol/B3: 3.97358
  Sterimol/B4: 6.7743  Sterimol/L: 21.6748 
 
 Surface and Volume Properties
  Accessible surface: 653.399  Positive charged surface: 348.983  Negative charged surface: 304.416  Volume: 349.875
  Hydrophobic surface: 498.523  Hydrophilic surface: 154.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.