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ENAMINE-ZINC03243678

 MMsINC code: MMs01326344
Type: Neutral
Formula: C13H17ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1
InChI:   InChI=1/C13H17ClN2O3S/c14-11-4-6-12(7-5-11)20(18,19)15-8-2-10-16-9-1-3-13(16)17/h4-7,15H,1-3,8-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.24948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.809 g/mol  logS: -2.45803  SlogP: 1.6308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851754  Sterimol/B1: 2.4022  Sterimol/B2: 4.42166  Sterimol/B3: 4.75924
  Sterimol/B4: 5.25563  Sterimol/L: 16.0978 
 
 Surface and Volume Properties
  Accessible surface: 542.896  Positive charged surface: 298.805  Negative charged surface: 244.091  Volume: 276
  Hydrophobic surface: 419.561  Hydrophilic surface: 123.335
 
 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.