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CHEMBRIDGE-ZINC04913105

 MMsINC code: MMs00810872
Type: Neutral
Formula: C14H15NOS2
SMILES:   S1C(=O)/C(/N=C1SCCC)=C\c1ccccc1C
InChI:   InChI=1/C14H15NOS2/c1-3-8-17-14-15-12(13(16)18-14)9-11-7-5-4-6-10(11)2/h4-7,9H,3,8H2,1-2H3/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.412 g/mol  logS: -5.39495  SlogP: 4.10852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392438  Sterimol/B1: 2.44865  Sterimol/B2: 3.10602  Sterimol/B3: 3.8893
  Sterimol/B4: 7.98192  Sterimol/L: 13.123 
 
 Surface and Volume Properties
  Accessible surface: 491.188  Positive charged surface: 249.162  Negative charged surface: 242.027  Volume: 264.375
  Hydrophobic surface: 323.173  Hydrophilic surface: 168.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.