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NCID-ZINC01562775

 MMsINC code: MMs02224674
Type: Neutral
Formula: C9H10N2O4S2
SMILES:   S(=O)(=O)(C(=S)N(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H10N2O4S2/c1-10(2)9(16)17(14,15)8-5-3-7(4-6-8)11(12)13/h3-6H,1-2H3

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Potential Energy
Epot(MMFF94)=119.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.321 g/mol  logS: -3.91024  SlogP: 1.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141159  Sterimol/B1: 2.41047  Sterimol/B2: 3.57973  Sterimol/B3: 4.84558
  Sterimol/B4: 5.48167  Sterimol/L: 12.9277 
 
 Surface and Volume Properties
  Accessible surface: 428.531  Positive charged surface: 195.059  Negative charged surface: 233.472  Volume: 218.375
  Hydrophobic surface: 238.801  Hydrophilic surface: 189.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.