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CHEMBRIDGE-ZINC01158611

 MMsINC code: MMs00675105
Type: Neutral
Formula: C20H16N2O3S
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)

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Potential Energy
Epot(MMFF94)=133.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.425 g/mol  logS: -6.82611  SlogP: 3.97322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212693  Sterimol/B1: 2.12798  Sterimol/B2: 2.62492  Sterimol/B3: 3.59731
  Sterimol/B4: 7.8874  Sterimol/L: 18.7591 
 
 Surface and Volume Properties
  Accessible surface: 605.733  Positive charged surface: 313.637  Negative charged surface: 281.534  Volume: 332.5
  Hydrophobic surface: 414.919  Hydrophilic surface: 190.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00675106
CHEMBRIDGE-ZINC01158611