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NIH-ZINC06245192

 MMsINC code: MMs02537100
Type: Neutral
Formula: C17H18N2O4S
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)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=57.3039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -4.4697  SlogP: 2.19322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147848  Sterimol/B1: 3.43046  Sterimol/B2: 4.09575  Sterimol/B3: 5.36024
  Sterimol/B4: 6.61333  Sterimol/L: 14.5004 
 
 Surface and Volume Properties
  Accessible surface: 593.495  Positive charged surface: 327.914  Negative charged surface: 265.581  Volume: 314.5
  Hydrophobic surface: 433.956  Hydrophilic surface: 159.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02537101
NIH-ZINC06245192