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KEYORGANICS-ZINC01398608

MMsINC code: MMs02104976

Type: Neutral
Formula: C16H12ClN3OS
SMILES:   Clc1ccc(Nc2sc(C(=O)c3ccccc3)c(n2)N)cc1
InChI:   InChI=1/C16H12ClN3OS/c17-11-6-8-12(9-7-11)19-16-20-15(18)14(22-16)13(21)10-4-2-1-3-5-10/h1-9H,18H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.7841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.811 g/mol  logS: -5.46873  SlogP: 4.3533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166908  Sterimol/B1: 2.54562  Sterimol/B2: 2.87539  Sterimol/B3: 2.98221
  Sterimol/B4: 6.15728  Sterimol/L: 17.9254 
 
 Surface and Volume Properties
  Accessible surface: 546.082  Positive charged surface: 261.89  Negative charged surface: 284.192  Volume: 287.625
  Hydrophobic surface: 418.962  Hydrophilic surface: 127.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.