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ASINEX-ZINC02024104

 MMsINC code: MMs00260641
Type: Neutral
Formula: C16H15N3O4S
SMILES:   S(=O)(=O)(N(CCC#N)C)c1ccc(cc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H15N3O4S/c1-18(12-2-11-17)24(22,23)16-9-5-14(6-10-16)13-3-7-15(8-4-13)19(20)21/h3-10H,2,12H2,1H3

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Potential Energy
Epot(MMFF94)=74.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.379 g/mol  logS: -4.77434  SlogP: 2.79598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413817  Sterimol/B1: 2.25422  Sterimol/B2: 2.34627  Sterimol/B3: 4.81974
  Sterimol/B4: 6.96614  Sterimol/L: 18.0152 
 
 Surface and Volume Properties
  Accessible surface: 566.058  Positive charged surface: 262.552  Negative charged surface: 291.983  Volume: 304.25
  Hydrophobic surface: 352.784  Hydrophilic surface: 213.274
 
 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.