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ASINEX-ZINC00854184

 MMsINC code: MMs00194317
Type: Neutral
Formula: C15H17N3O5S2
SMILES:   s1cc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H17N3O5S2/c1-3-17(4-2)25(22,23)13-9-14(24-10-13)15(19)16-11-6-5-7-12(8-11)18(20)21/h5-10H,3-4H2,1-2H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.449 g/mol  logS: -4.51975  SlogP: 2.9391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663951  Sterimol/B1: 2.39545  Sterimol/B2: 2.48255  Sterimol/B3: 5.19264
  Sterimol/B4: 6.44853  Sterimol/L: 17.6681 
 
 Surface and Volume Properties
  Accessible surface: 592.44  Positive charged surface: 270.146  Negative charged surface: 322.294  Volume: 324.125
  Hydrophobic surface: 375.486  Hydrophilic surface: 216.954
 
 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.