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NCID-ZINC04523330

 MMsINC code: MMs02389767
Type: Neutral
Formula: C19H17N3O4S
SMILES:   S(=O)(=O)(N\N=C/c1c2c(ccc1O)cccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H17N3O4S/c1-13(23)21-15-7-9-16(10-8-15)27(25,26)22-20-12-18-17-5-3-2-4-14(17)6-11-19(18)24/h2-12,22,24H,1H3,(H,21,23)/b20-12-

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Potential Energy
Epot(MMFF94)=132.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -5.23802  SlogP: 2.8162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578187  Sterimol/B1: 2.43136  Sterimol/B2: 3.76588  Sterimol/B3: 5.68833
  Sterimol/B4: 5.99781  Sterimol/L: 19.2467 
 
 Surface and Volume Properties
  Accessible surface: 622.822  Positive charged surface: 340.361  Negative charged surface: 271.089  Volume: 339.75
  Hydrophobic surface: 447.926  Hydrophilic surface: 174.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.