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NCID-ZINC05607317

 MMsINC code: MMs02479978
Type: Neutral
Formula: C10H12N2O5S
SMILES:   S(=O)(CC(C)C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H12N2O5S/c1-7(2)6-18(17)10-4-3-8(11(13)14)5-9(10)12(15)16/h3-5,7H,6H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=79.7656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.281 g/mol  logS: -3.98626  SlogP: 2.2666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815724  Sterimol/B1: 2.77588  Sterimol/B2: 2.86157  Sterimol/B3: 3.99817
  Sterimol/B4: 6.20889  Sterimol/L: 13.8885 
 
 Surface and Volume Properties
  Accessible surface: 447.143  Positive charged surface: 208.992  Negative charged surface: 238.151  Volume: 225.375
  Hydrophobic surface: 230.453  Hydrophilic surface: 216.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.