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SIAL-ZINC04543577

 MMsINC code: MMs03921552
Type: Ionized
Formula: C16H19N2O5S-
SMILES:   S(=O)(=O)(NC(C(O)C)C(=O)[O-])c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C16H20N2O5S/c1-10(19)15(16(20)21)17-24(22,23)14-9-5-6-11-12(14)7-4-8-13(11)18(2)3/h4-10,15,17,19H,1-3H3,(H,20,21)/p-1/t10-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=65.7326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.403 g/mol  logS: -3.40911  SlogP: -0.3166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135793  Sterimol/B1: 3.15095  Sterimol/B2: 3.57169  Sterimol/B3: 5.37764
  Sterimol/B4: 6.20509  Sterimol/L: 15.4474 
 
 Surface and Volume Properties
  Accessible surface: 548.27  Positive charged surface: 326.37  Negative charged surface: 217.362  Volume: 313.25
  Hydrophobic surface: 371.527  Hydrophilic surface: 176.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03921551
SIAL-ZINC04543577