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ASINEX-ZINC04611164

 MMsINC code: MMs00355892
Type: Neutral
Formula: C13H17N3O5S
SMILES:   S(=O)(=O)(NCCC)c1cc([N+](=O)[O-])c(N2CCCC2=O)cc1
InChI:   InChI=1/C13H17N3O5S/c1-2-7-14-22(20,21)10-5-6-11(12(9-10)16(18)19)15-8-3-4-13(15)17/h5-6,9,14H,2-4,7-8H2,1H3

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Potential Energy
Epot(MMFF94)=53.6392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.361 g/mol  logS: -2.8707  SlogP: 1.4099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946938  Sterimol/B1: 2.07039  Sterimol/B2: 3.05274  Sterimol/B3: 5.00706
  Sterimol/B4: 7.40524  Sterimol/L: 15.2583 
 
 Surface and Volume Properties
  Accessible surface: 536.369  Positive charged surface: 305.349  Negative charged surface: 231.02  Volume: 278.25
  Hydrophobic surface: 334.553  Hydrophilic surface: 201.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.