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CHEMDIV-ZINC06750964

 MMsINC code: MMs01013803
Type: Ionized
Formula: C13H13N2O2S-
SMILES:   s1c2cc(ccc2nc1N1CCCCC1)C(=O)[O-]
InChI:   InChI=1/C13H14N2O2S/c16-12(17)9-4-5-10-11(8-9)18-13(14-10)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=29.5577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -3.58314  SlogP: 1.6501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358895  Sterimol/B1: 2.87785  Sterimol/B2: 2.99324  Sterimol/B3: 3.17485
  Sterimol/B4: 4.93202  Sterimol/L: 15.1091 
 
 Surface and Volume Properties
  Accessible surface: 463.945  Positive charged surface: 280.472  Negative charged surface: 183.473  Volume: 237.5
  Hydrophobic surface: 336.293  Hydrophilic surface: 127.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01013802
CHEMDIV-ZINC06750964