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CHEMBRIDGE-ZINC01061521

 MMsINC code: MMs00656082
Type: Neutral
Formula: C11H8ClN3OS
SMILES:   Clc1ccc(cc1)-c1nc2SCCC(=O)n2n1
InChI:   InChI=1/C11H8ClN3OS/c12-8-3-1-7(2-4-8)10-13-11-15(14-10)9(16)5-6-17-11/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.724 g/mol  logS: -5.33855  SlogP: 2.7345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151957  Sterimol/B1: 2.7433  Sterimol/B2: 2.90796  Sterimol/B3: 3.06514
  Sterimol/B4: 5.34707  Sterimol/L: 15.1441 
 
 Surface and Volume Properties
  Accessible surface: 443.221  Positive charged surface: 198.944  Negative charged surface: 244.278  Volume: 221.375
  Hydrophobic surface: 310.23  Hydrophilic surface: 132.991
 
 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.