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NIH-ZINC06245192

 MMsINC code: MMs02537101
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7861 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: 0.0970009  Sterimol/B1: 3.19138  Sterimol/B2: 4.2571  Sterimol/B3: 4.64565
  Sterimol/B4: 6.546  Sterimol/L: 15.8055 
 
 Surface and Volume Properties
  Accessible surface: 569.101  Positive charged surface: 301.76  Negative charged surface: 267.341  Volume: 314.125
  Hydrophobic surface: 433.298  Hydrophilic surface: 135.803
 
 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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MMs02537100
NIH-ZINC06245192