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ASINEX-ZINC04596973

 MMsINC code: MMs00354892
Type: Neutral
Formula: C16H15N3O5S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc([N+](=O)[O-])c(N2CCCC2=O)cc1
InChI:   InChI=1/C16H15N3O5S/c20-16-7-4-10-18(16)14-9-8-13(11-15(14)19(21)22)25(23,24)17-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.378 g/mol  logS: -4.16558  SlogP: 2.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136625  Sterimol/B1: 2.54899  Sterimol/B2: 3.60527  Sterimol/B3: 4.23594
  Sterimol/B4: 7.93381  Sterimol/L: 13.9657 
 
 Surface and Volume Properties
  Accessible surface: 555.074  Positive charged surface: 285.189  Negative charged surface: 269.886  Volume: 303
  Hydrophobic surface: 378.509  Hydrophilic surface: 176.565
 
 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.