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ENAMINE-ZINC02628565

 MMsINC code: MMs01260627
Type: Neutral
Formula: C10H7ClN2OS
SMILES:   ClC=1N/C(/SC=1C=O)=N\c1ccccc1
InChI:   InChI=1/C10H7ClN2OS/c11-9-8(6-14)15-10(13-9)12-7-4-2-1-3-5-7/h1-6H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.698 g/mol  logS: -3.77342  SlogP: 2.7262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0339633  Sterimol/B1: 2.96223  Sterimol/B2: 2.99991  Sterimol/B3: 3.55905
  Sterimol/B4: 4.58018  Sterimol/L: 13.3935 
 
 Surface and Volume Properties
  Accessible surface: 420.987  Positive charged surface: 175.211  Negative charged surface: 245.776  Volume: 200.5
  Hydrophobic surface: 274.671  Hydrophilic surface: 146.316
 
 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.