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ASINEX-ZINC01782158

 MMsINC code: MMs00257322
Type: Ionized
Formula: C10H12NO4S-
SMILES:   S(CCC(NC(=O)c1occc1)C(=O)[O-])C
InChI:   InChI=1/C10H13NO4S/c1-16-6-4-7(10(13)14)11-9(12)8-3-2-5-15-8/h2-3,5,7H,4,6H2,1H3,(H,11,12)(H,13,14)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=27.6506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.275 g/mol  logS: -2.73252  SlogP: -0.119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888466  Sterimol/B1: 2.08051  Sterimol/B2: 2.86558  Sterimol/B3: 3.76532
  Sterimol/B4: 8.22036  Sterimol/L: 12.8356 
 
 Surface and Volume Properties
  Accessible surface: 461.19  Positive charged surface: 221.511  Negative charged surface: 239.68  Volume: 217.375
  Hydrophobic surface: 294.061  Hydrophilic surface: 167.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00257321
ASINEX-ZINC01782158