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ENAMINE-ZINC06269039

 MMsINC code: MMs01660392
Type: Neutral
Formula: C15H21N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc([N+](=O)[O-])c(NC2CCCC2)cc1
InChI:   InChI=1/C15H21N3O5S/c19-18(20)15-11-13(24(21,22)17-7-9-23-10-8-17)5-6-14(15)16-12-3-1-2-4-12/h5-6,11-12,16H,1-4,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.415 g/mol  logS: -3.13253  SlogP: 1.9702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633769  Sterimol/B1: 3.13174  Sterimol/B2: 3.18588  Sterimol/B3: 4.73147
  Sterimol/B4: 6.5212  Sterimol/L: 16.1143 
 
 Surface and Volume Properties
  Accessible surface: 573.501  Positive charged surface: 367.392  Negative charged surface: 206.109  Volume: 310.625
  Hydrophobic surface: 426.872  Hydrophilic surface: 146.629
 
 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.