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COMGENEX-ZINC00961958

 MMsINC code: MMs01128181
Type: Neutral
Formula: C19H21N3O5S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)\C=C\c1ccc([N+](=O)[O-])cc1)C(OCC)=O
InChI:   InChI=1/C19H21N3O5S/c1-4-27-19(24)16-12-28-17(20-16)11-21(13(2)3)18(23)10-7-14-5-8-15(9-6-14)22(25)26/h5-10,12-13H,4,11H2,1-3H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -4.7067  SlogP: 3.9448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844294  Sterimol/B1: 2.45677  Sterimol/B2: 2.96761  Sterimol/B3: 4.69142
  Sterimol/B4: 10.8298  Sterimol/L: 17.1065 
 
 Surface and Volume Properties
  Accessible surface: 681.846  Positive charged surface: 359.855  Negative charged surface: 321.991  Volume: 367.5
  Hydrophobic surface: 461.64  Hydrophilic surface: 220.206
 
 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.