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COMGENEX-ZINC04782445

 MMsINC code: MMs01160848
Type: Neutral
Formula: C16H16N4O4S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])ccc1)CC1CC1
InChI:   InChI=1/C16H16N4O4S/c21-14(18-16-17-6-7-25-16)10-19(9-11-4-5-11)15(22)12-2-1-3-13(8-12)20(23)24/h1-3,6-8,11H,4-5,9-10H2,(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.394 g/mol  logS: -4.31176  SlogP: 2.5422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928293  Sterimol/B1: 3.53791  Sterimol/B2: 3.59008  Sterimol/B3: 4.37984
  Sterimol/B4: 9.40141  Sterimol/L: 14.5128 
 
 Surface and Volume Properties
  Accessible surface: 591.065  Positive charged surface: 308.268  Negative charged surface: 282.797  Volume: 314.875
  Hydrophobic surface: 376.874  Hydrophilic surface: 214.191
 
 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.