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COMGENEX-ZINC04978504

 MMsINC code: MMs01172302
Type: Neutral
Formula: C17H18N4O5S
SMILES:   s1cc(nc1CN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C1CC1)C(OCC)=O
InChI:   InChI=1/C17H18N4O5S/c1-2-26-16(22)14-10-27-15(19-14)9-20(12-7-8-12)17(23)18-11-3-5-13(6-4-11)21(24)25/h3-6,10,12H,2,7-9H2,1H3,(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.42 g/mol  logS: -3.99602  SlogP: 3.6909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102145  Sterimol/B1: 2.53809  Sterimol/B2: 3.05805  Sterimol/B3: 4.07358
  Sterimol/B4: 10.8083  Sterimol/L: 14.3722 
 
 Surface and Volume Properties
  Accessible surface: 647.312  Positive charged surface: 359.885  Negative charged surface: 287.427  Volume: 342
  Hydrophobic surface: 430.054  Hydrophilic surface: 217.258
 
 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.