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ENAMINE-ZINC03438234

 MMsINC code: MMs01442241
Type: Neutral
Formula: C17H17N3O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)\C=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H17N3O5S2/c21-16(8-5-14-3-6-15(7-4-14)20(22)23)18-9-11-19(12-10-18)27(24,25)17-2-1-13-26-17/h1-8,13H,9-12H2/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.471 g/mol  logS: -4.54282  SlogP: 2.2026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580859  Sterimol/B1: 2.30088  Sterimol/B2: 3.62915  Sterimol/B3: 5.76837
  Sterimol/B4: 6.47684  Sterimol/L: 19.109 
 
 Surface and Volume Properties
  Accessible surface: 630.25  Positive charged surface: 291.689  Negative charged surface: 338.562  Volume: 342
  Hydrophobic surface: 460.345  Hydrophilic surface: 169.905
 
 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: no related molecules available.