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PUBCHEM-ZINC00516448

 MMsINC code: MMs02698826
Type: Neutral
Formula: C17H12ClN3OS
SMILES:   Clc1ccccc1\C=C\C(=O)NC(=S)Nc1ccc(cc1)C#N
InChI:   InChI=1/C17H12ClN3OS/c18-15-4-2-1-3-13(15)7-10-16(22)21-17(23)20-14-8-5-12(11-19)6-9-14/h1-10H,(H2,20,21,22,23)/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.822 g/mol  logS: -6.4094  SlogP: 3.73808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105312  Sterimol/B1: 2.44564  Sterimol/B2: 2.5095  Sterimol/B3: 3.21195
  Sterimol/B4: 6.3274  Sterimol/L: 20.561 
 
 Surface and Volume Properties
  Accessible surface: 581.504  Positive charged surface: 256.52  Negative charged surface: 324.984  Volume: 303.25
  Hydrophobic surface: 387.542  Hydrophilic surface: 193.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.