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NIH-ZINC06245193

 MMsINC code: MMs02537103
Type: Ionized
Formula: C17H17N2O4S-
SMILES:   S(=O)(=O)(N\C(=N\C(C(=O)[O-])C)\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C17H18N2O4S/c1-12-8-10-15(11-9-12)24(22,23)19-16(18-13(2)17(20)21)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=32.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -4.73015  SlogP: 0.85852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103723  Sterimol/B1: 3.39507  Sterimol/B2: 3.83047  Sterimol/B3: 4.63766
  Sterimol/B4: 6.71521  Sterimol/L: 15.2972 
 
 Surface and Volume Properties
  Accessible surface: 571.622  Positive charged surface: 311.862  Negative charged surface: 259.76  Volume: 313.25
  Hydrophobic surface: 447.336  Hydrophilic surface: 124.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02537102
NIH-ZINC06245193