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NCID-ZINC01573715

 MMsINC code: MMs02233086
Type: Neutral
Formula: C14H10N2O2S2
SMILES:   s1c2cc(N3C(=O)C=CC3=O)ccc2nc1SCC=C
InChI:   InChI=1/C14H10N2O2S2/c1-2-7-19-14-15-10-4-3-9(8-11(10)20-14)16-12(17)5-6-13(16)18/h2-6,8H,1,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -5.32743  SlogP: 3.0038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0112286  Sterimol/B1: 2.32395  Sterimol/B2: 3.31889  Sterimol/B3: 3.58925
  Sterimol/B4: 4.99762  Sterimol/L: 17.7958 
 
 Surface and Volume Properties
  Accessible surface: 515.198  Positive charged surface: 234.533  Negative charged surface: 280.666  Volume: 261.25
  Hydrophobic surface: 322.642  Hydrophilic surface: 192.556
 
 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.