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ENAMINE-ZINC04905668

 MMsINC code: MMs01563658
Type: Neutral
Formula: C17H19N3O5S
SMILES:   S(=O)(=O)(C)c1cc([N+](=O)[O-])c(N2CCN(CC2)c2ccccc2O)cc1
InChI:   InChI=1/C17H19N3O5S/c1-26(24,25)13-6-7-14(16(12-13)20(22)23)18-8-10-19(11-9-18)15-4-2-3-5-17(15)21/h2-7,12,21H,8-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.421 g/mol  logS: -3.75185  SlogP: 2.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542989  Sterimol/B1: 2.39873  Sterimol/B2: 3.81093  Sterimol/B3: 4.88687
  Sterimol/B4: 5.94809  Sterimol/L: 18.3699 
 
 Surface and Volume Properties
  Accessible surface: 582.306  Positive charged surface: 325.146  Negative charged surface: 257.161  Volume: 325.625
  Hydrophobic surface: 385.339  Hydrophilic surface: 196.967
 
 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.