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CHEMDIV-ZINC06750949

 MMsINC code: MMs01013783
Type: Ionized
Formula: C12H11N2O3S-
SMILES:   s1c2cc(ccc2nc1N1CCOCC1)C(=O)[O-]
InChI:   InChI=1/C12H12N2O3S/c15-11(16)8-1-2-9-10(7-8)18-12(13-9)14-3-5-17-6-4-14/h1-2,7H,3-6H2,(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=55.1708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -3.12047  SlogP: 0.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294019  Sterimol/B1: 2.93925  Sterimol/B2: 2.99271  Sterimol/B3: 3.10051
  Sterimol/B4: 4.93325  Sterimol/L: 14.8292 
 
 Surface and Volume Properties
  Accessible surface: 454.651  Positive charged surface: 275.169  Negative charged surface: 179.481  Volume: 229.375
  Hydrophobic surface: 313.708  Hydrophilic surface: 140.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01013782
CHEMDIV-ZINC06750949