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CHEMBRIDGE-ZINC01158611

MMsINC code: MMs00675106

Type: Ionized
Formula: C20H15N2O3S-
SMILES:   S=C(Nc1cc(ccc1C)C(=O)[O-])NC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H16N2O3S/c1-12-6-7-16(19(24)25)11-17(12)21-20(26)22-18(23)15-9-8-13-4-2-3-5-14(13)10-15/h2-11H,1H3,(H,24,25)(H2,21,22,23,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -7.08656  SlogP: 2.63852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373384  Sterimol/B1: 2.26331  Sterimol/B2: 3.38853  Sterimol/B3: 4.40239
  Sterimol/B4: 8.0661  Sterimol/L: 18.4749 
 
 Surface and Volume Properties
  Accessible surface: 619.011  Positive charged surface: 277.82  Negative charged surface: 330.957  Volume: 337.125
  Hydrophobic surface: 422.568  Hydrophilic surface: 196.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00675105
CHEMBRIDGE-ZINC01158611