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COMGENEX-ZINC04560332

 MMsINC code: MMs01146092
Type: Neutral
Formula: C16H18N4O5S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(OC)=O
InChI:   InChI=1/C16H18N4O5S/c1-10(2)19(8-14-18-13(9-26-14)15(21)25-3)16(22)17-11-4-6-12(7-5-11)20(23)24/h4-7,9-10H,8H2,1-3H3,(H,17,22)

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Potential Energy
Epot(MMFF94)=90.0451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.409 g/mol  logS: -3.77085  SlogP: 3.5468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697209  Sterimol/B1: 2.17592  Sterimol/B2: 3.72014  Sterimol/B3: 5.084
  Sterimol/B4: 9.97934  Sterimol/L: 15.5031 
 
 Surface and Volume Properties
  Accessible surface: 609.843  Positive charged surface: 341.141  Negative charged surface: 268.702  Volume: 329.875
  Hydrophobic surface: 414.094  Hydrophilic surface: 195.749
 
 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.