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ENAMINE-ZINC05652869

 MMsINC code: MMs01630911
Type: Neutral
Formula: C16H17ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccc(cc2)C(CC)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C16H17ClN2O4S/c1-3-11(2)12-4-6-13(7-5-12)18-24(22,23)14-8-9-15(17)16(10-14)19(20)21/h4-11,18H,3H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.841 g/mol  logS: -6.59082  SlogP: 4.5625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108377  Sterimol/B1: 3.78323  Sterimol/B2: 4.252  Sterimol/B3: 5.27334
  Sterimol/B4: 5.3018  Sterimol/L: 16.1393 
 
 Surface and Volume Properties
  Accessible surface: 572.855  Positive charged surface: 269.066  Negative charged surface: 303.789  Volume: 316.875
  Hydrophobic surface: 377.083  Hydrophilic surface: 195.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.