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COMGENEX-ZINC04708993

 MMsINC code: MMs01153619
Type: Neutral
Formula: C19H24N4O5S
SMILES:   s1cc(nc1CN(CCCCC)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(OCC)=O
InChI:   InChI=1/C19H24N4O5S/c1-3-5-6-11-22(12-17-21-16(13-29-17)18(24)28-4-2)19(25)20-14-7-9-15(10-8-14)23(26)27/h7-10,13H,3-6,11-12H2,1-2H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=69.5319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.49 g/mol  logS: -5.00306  SlogP: 4.7187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705765  Sterimol/B1: 3.50595  Sterimol/B2: 3.92373  Sterimol/B3: 4.97628
  Sterimol/B4: 10.4803  Sterimol/L: 18.7472 
 
 Surface and Volume Properties
  Accessible surface: 736.762  Positive charged surface: 433.388  Negative charged surface: 303.374  Volume: 387.125
  Hydrophobic surface: 532.481  Hydrophilic surface: 204.281
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.