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PUBCHEM-ZINC02113320

 MMsINC code: MMs02873336
Type: Neutral
Formula: C10H12N2O4S
SMILES:   S(CCO)c1cc(NC(=O)C)cc([N+](=O)[O-])c1
InChI:   InChI=1/C10H12N2O4S/c1-7(14)11-8-4-9(12(15)16)6-10(5-8)17-3-2-13/h4-6,13H,2-3H2,1H3,(H,11,14)

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Potential Energy
Epot(MMFF94)=60.8578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.282 g/mol  logS: -3.20342  SlogP: 1.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188737  Sterimol/B1: 2.43851  Sterimol/B2: 2.54956  Sterimol/B3: 2.58086
  Sterimol/B4: 7.73123  Sterimol/L: 14.9788 
 
 Surface and Volume Properties
  Accessible surface: 465.488  Positive charged surface: 250.543  Negative charged surface: 214.944  Volume: 220.875
  Hydrophobic surface: 244.065  Hydrophilic surface: 221.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.