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CHEMDIV-ZINC06750964

 MMsINC code: MMs01013802
Type: Neutral
Formula: C13H14N2O2S
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)

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Potential Energy
Epot(MMFF94)=66.3901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -3.32269  SlogP: 2.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025828  Sterimol/B1: 2.69699  Sterimol/B2: 2.87746  Sterimol/B3: 3.27407
  Sterimol/B4: 5.0386  Sterimol/L: 15.9994 
 
 Surface and Volume Properties
  Accessible surface: 468.923  Positive charged surface: 301.495  Negative charged surface: 167.427  Volume: 238.375
  Hydrophobic surface: 342.679  Hydrophilic surface: 126.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01013803
CHEMDIV-ZINC06750964