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ASINEX-ZINC04746097

 MMsINC code: MMs00369077
Type: Neutral
Formula: C17H25N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1CCCCCC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H25N3O4S/c21-20(22)16-7-9-17(10-8-16)25(23,24)19-13-11-18(12-14-19)15-5-3-1-2-4-6-15/h7-10,15H,1-6,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.47 g/mol  logS: -4.12176  SlogP: 2.6239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065339  Sterimol/B1: 2.86634  Sterimol/B2: 4.00153  Sterimol/B3: 4.18927
  Sterimol/B4: 5.38214  Sterimol/L: 18.2134 
 
 Surface and Volume Properties
  Accessible surface: 587.53  Positive charged surface: 360.05  Negative charged surface: 227.479  Volume: 334.5
  Hydrophobic surface: 449.464  Hydrophilic surface: 138.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00369078
ASINEX-ZINC04746097