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CHEMSTAR-ZINC04107580

 MMsINC code: MMs01102923
Type: Neutral
Formula: C10H12N2O4S2
SMILES:   S(c1ccc([N+](=O)[O-])cc1N)C1CCS(=O)(=O)C1
InChI:   InChI=1/C10H12N2O4S2/c11-9-5-7(12(13)14)1-2-10(9)17-8-3-4-18(15,16)6-8/h1-2,5,8H,3-4,6,11H2/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=72.2274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.348 g/mol  logS: -3.37917  SlogP: 1.4562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610925  Sterimol/B1: 2.79875  Sterimol/B2: 3.16431  Sterimol/B3: 4.16901
  Sterimol/B4: 6.06551  Sterimol/L: 14.1071 
 
 Surface and Volume Properties
  Accessible surface: 460.204  Positive charged surface: 209.119  Negative charged surface: 251.085  Volume: 229.25
  Hydrophobic surface: 223.879  Hydrophilic surface: 236.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.