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ASINEX-ZINC00077898

 MMsINC code: MMs00070523
Type: Neutral
Formula: C10H10N2O4S
SMILES:   S1CC(NC1c1ccc([N+](=O)[O-])cc1)C(O)=O
InChI:   InChI=1/C10H10N2O4S/c13-10(14)8-5-17-9(11-8)6-1-3-7(4-2-6)12(15)16/h1-4,8-9,11H,5H2,(H,13,14)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=62.0106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.266 g/mol  logS: -2.9329  SlogP: 1.4785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691049  Sterimol/B1: 2.50935  Sterimol/B2: 3.33297  Sterimol/B3: 4.1091
  Sterimol/B4: 5.13055  Sterimol/L: 14.6552 
 
 Surface and Volume Properties
  Accessible surface: 436.612  Positive charged surface: 209.015  Negative charged surface: 227.596  Volume: 210.25
  Hydrophobic surface: 207.637  Hydrophilic surface: 228.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00070524
ASINEX-ZINC00077898