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MAYBRIDGE-ZINC00170056

 MMsINC code: MMs02145824
Type: Neutral
Formula: C11H12N2O4S
SMILES:   S(=O)(=O)(C(C#N)c1ccccc1[N+](=O)[O-])CCC
InChI:   InChI=1/C11H12N2O4S/c1-2-7-18(16,17)11(8-12)9-5-3-4-6-10(9)13(14)15/h3-6,11H,2,7H2,1H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=69.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.293 g/mol  logS: -3.16619  SlogP: 2.07978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588434  Sterimol/B1: 3.18234  Sterimol/B2: 4.59954  Sterimol/B3: 4.61156
  Sterimol/B4: 4.62347  Sterimol/L: 13.9867 
 
 Surface and Volume Properties
  Accessible surface: 452.356  Positive charged surface: 202.921  Negative charged surface: 249.435  Volume: 228
  Hydrophobic surface: 264.144  Hydrophilic surface: 188.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.