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CHEMBLOCK-ZINC00077920

 MMsINC code: MMs00494333
Type: Ionized
Formula: C10H9N2O4S-
SMILES:   S1CC(NC1c1cc([N+](=O)[O-])ccc1)C(=O)[O-]
InChI:   InChI=1/C10H10N2O4S/c13-10(14)8-5-17-9(11-8)6-2-1-3-7(4-6)12(15)16/h1-4,8-9,11H,5H2,(H,13,14)/p-1/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=65.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -3.19335  SlogP: 0.1438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830126  Sterimol/B1: 2.55815  Sterimol/B2: 3.22971  Sterimol/B3: 3.51792
  Sterimol/B4: 6.26262  Sterimol/L: 13.4278 
 
 Surface and Volume Properties
  Accessible surface: 416.883  Positive charged surface: 171.986  Negative charged surface: 244.898  Volume: 208.375
  Hydrophobic surface: 191.286  Hydrophilic surface: 225.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00494332
CHEMBLOCK-ZINC00077920