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ENAMINE-ZINC06579954

 MMsINC code: MMs01676568
Type: Neutral
Formula: C18H15ClN6OS
SMILES:   Clc1cc2[nH]c(SCC(=O)Nc3n(nc(c3)C)-c3ccccc3)nc2nc1
InChI:   InChI=1/C18H15ClN6OS/c1-11-7-15(25(24-11)13-5-3-2-4-6-13)22-16(26)10-27-18-21-14-8-12(19)9-20-17(14)23-18/h2-9H,10H2,1H3,(H,22,26)(H,20,21,23)

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Potential Energy
Epot(MMFF94)=104.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.878 g/mol  logS: -6.91592  SlogP: 3.83622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114038  Sterimol/B1: 2.27142  Sterimol/B2: 2.74297  Sterimol/B3: 2.81166
  Sterimol/B4: 10.1093  Sterimol/L: 19.3378 
 
 Surface and Volume Properties
  Accessible surface: 657.654  Positive charged surface: 340.145  Negative charged surface: 317.509  Volume: 347.625
  Hydrophobic surface: 501.716  Hydrophilic surface: 155.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.