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IFLAB-ZINC01795138

 MMsINC code: MMs01986734
Type: Neutral
Formula: C11H9N3O6S
SMILES:   S(CC(OCCC#N)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C11H9N3O6S/c12-4-1-5-20-11(15)7-21-10-3-2-8(13(16)17)6-9(10)14(18)19/h2-3,6H,1,5,7H2

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Potential Energy
Epot(MMFF94)=89.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.274 g/mol  logS: -4.6542  SlogP: 2.05198  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00880795  Sterimol/B1: 2.37521  Sterimol/B2: 2.37604  Sterimol/B3: 2.98472
  Sterimol/B4: 6.7028  Sterimol/L: 18.4939 
 
 Surface and Volume Properties
  Accessible surface: 516.724  Positive charged surface: 229.849  Negative charged surface: 286.875  Volume: 245.25
  Hydrophobic surface: 216.914  Hydrophilic surface: 299.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.