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PUBCHEM-ZINC00023834

 MMsINC code: MMs02626883
Type: Neutral
Formula: C15H16ClN3OS
SMILES:   Clc1ccc(NC(=S)c2ccoc2C)cc1\C=N\N(C)C
InChI:   InChI=1/C15H16ClN3OS/c1-10-13(6-7-20-10)15(21)18-12-4-5-14(16)11(8-12)9-17-19(2)3/h4-9H,1-3H3,(H,18,21)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.832 g/mol  logS: -5.10991  SlogP: 3.92452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036323  Sterimol/B1: 2.21755  Sterimol/B2: 2.40777  Sterimol/B3: 4.09893
  Sterimol/B4: 8.17126  Sterimol/L: 16.7354 
 
 Surface and Volume Properties
  Accessible surface: 560.42  Positive charged surface: 330.167  Negative charged surface: 230.253  Volume: 296.625
  Hydrophobic surface: 477.465  Hydrophilic surface: 82.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.