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PUBCHEM-ZINC02779029

 MMsINC code: MMs02923510
Type: Ionized
Formula: C12H13N2O2S-
SMILES:   S=C(NCc1ccc(cc1)C(=O)[O-])NCC=C
InChI:   InChI=1/C12H14N2O2S/c1-2-7-13-12(17)14-8-9-3-5-10(6-4-9)11(15)16/h2-6H,1,7-8H2,(H,15,16)(H2,13,14,17)/p-1

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Potential Energy
Epot(MMFF94)=7.55172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.314 g/mol  logS: -3.31495  SlogP: 0.4666  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0803741  Sterimol/B1: 2.42952  Sterimol/B2: 3.54079  Sterimol/B3: 3.82216
  Sterimol/B4: 7.02216  Sterimol/L: 15.383 
 
 Surface and Volume Properties
  Accessible surface: 492.136  Positive charged surface: 253.115  Negative charged surface: 239.021  Volume: 237.5
  Hydrophobic surface: 249.622  Hydrophilic surface: 242.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02923509
PUBCHEM-ZINC02779029