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COMGENEX-ZINC04588683

 MMsINC code: MMs01149802
Type: Neutral
Formula: C16H18N4O4S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])ccc1)C(C)C)C
InChI:   InChI=1/C16H18N4O4S/c1-10(2)19(9-14(21)18-16-17-8-11(3)25-16)15(22)12-5-4-6-13(7-12)20(23)24/h4-8,10H,9H2,1-3H3,(H,17,18,21)

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Potential Energy
Epot(MMFF94)=286.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.41 g/mol  logS: -4.65086  SlogP: 2.84902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600916  Sterimol/B1: 3.38695  Sterimol/B2: 4.04561  Sterimol/B3: 5.06433
  Sterimol/B4: 5.76046  Sterimol/L: 18.6279 
 
 Surface and Volume Properties
  Accessible surface: 587.904  Positive charged surface: 316.338  Negative charged surface: 271.566  Volume: 314.125
  Hydrophobic surface: 385.695  Hydrophilic surface: 202.209
 
 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.