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COMGENEX-ZINC06777245

 MMsINC code: MMs01209569
Type: Neutral
Formula: C15H17N3O5S
SMILES:   S1CC(=O)N(CC(=O)N2CCOCC2)C1c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H17N3O5S/c19-13(16-4-6-23-7-5-16)9-17-14(20)10-24-15(17)11-2-1-3-12(8-11)18(21)22/h1-3,8,15H,4-7,9-10H2/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.383 g/mol  logS: -3.59476  SlogP: 1.1231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175703  Sterimol/B1: 2.52203  Sterimol/B2: 3.98302  Sterimol/B3: 6.04755
  Sterimol/B4: 7.36714  Sterimol/L: 14.1947 
 
 Surface and Volume Properties
  Accessible surface: 562.396  Positive charged surface: 332.492  Negative charged surface: 229.904  Volume: 299.25
  Hydrophobic surface: 366.886  Hydrophilic surface: 195.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.