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PUBCHEM-ZINC00350032

 MMsINC code: MMs02661051
Type: Neutral
Formula: C12H12ClN3OS
SMILES:   Clc1ccc(cc1)-c1nc(SC)n(n1)C(=O)CC
InChI:   InChI=1/C12H12ClN3OS/c1-3-10(17)16-12(18-2)14-11(15-16)8-4-6-9(13)7-5-8/h4-7H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.767 g/mol  logS: -5.51692  SlogP: 3.3706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146958  Sterimol/B1: 2.37553  Sterimol/B2: 2.37611  Sterimol/B3: 2.91947
  Sterimol/B4: 8.45509  Sterimol/L: 15.0514 
 
 Surface and Volume Properties
  Accessible surface: 497.299  Positive charged surface: 255.772  Negative charged surface: 241.527  Volume: 251.375
  Hydrophobic surface: 387.1  Hydrophilic surface: 110.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.