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NCID-ZINC01607074

 MMsINC code: MMs02258904
Type: Neutral
Formula: C10H12N2O4S
SMILES:   S(C(CC)C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H12N2O4S/c1-3-7(2)17-10-5-4-8(11(13)14)6-9(10)12(15)16/h4-7H,3H2,1-2H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=86.0133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.282 g/mol  logS: -4.84293  SlogP: 3.3936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978955  Sterimol/B1: 2.32332  Sterimol/B2: 4.62266  Sterimol/B3: 4.65231
  Sterimol/B4: 5.01754  Sterimol/L: 13.6401 
 
 Surface and Volume Properties
  Accessible surface: 444.171  Positive charged surface: 198.844  Negative charged surface: 245.326  Volume: 216.5
  Hydrophobic surface: 235.937  Hydrophilic surface: 208.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.