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CHEMBRIDGE-ZINC04860548

 MMsINC code: MMs00804610
Type: Neutral
Formula: C16H12N2O3S2
SMILES:   S1\C(=C/c2occc2)\C(=O)N(NC(=O)c2ccccc2C)C1=S
InChI:   InChI=1/C16H12N2O3S2/c1-10-5-2-3-7-12(10)14(19)17-18-15(20)13(23-16(18)22)9-11-6-4-8-21-11/h2-9H,1H3,(H,17,19)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -6.51583  SlogP: 3.13422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794962  Sterimol/B1: 2.36202  Sterimol/B2: 4.51938  Sterimol/B3: 5.90775
  Sterimol/B4: 5.9554  Sterimol/L: 15.6795 
 
 Surface and Volume Properties
  Accessible surface: 559.99  Positive charged surface: 246.751  Negative charged surface: 313.24  Volume: 298.125
  Hydrophobic surface: 401.735  Hydrophilic surface: 158.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.