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CHEMBLOCK-ZINC00032965

 MMsINC code: MMs00486028
Type: Neutral
Formula: C15H17ClN2O2S
SMILES:   Clc1c2c(cccc2)c(S(=O)(=O)N2CCN(CC2)C)cc1
InChI:   InChI=1/C15H17ClN2O2S/c1-17-8-10-18(11-9-17)21(19,20)15-7-6-14(16)12-4-2-3-5-13(12)15/h2-7H,8-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.832 g/mol  logS: -3.95734  SlogP: 2.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882543  Sterimol/B1: 2.59608  Sterimol/B2: 4.48553  Sterimol/B3: 5.14611
  Sterimol/B4: 5.23931  Sterimol/L: 14.6234 
 
 Surface and Volume Properties
  Accessible surface: 507.455  Positive charged surface: 298.173  Negative charged surface: 199.197  Volume: 285.625
  Hydrophobic surface: 454.382  Hydrophilic surface: 53.073
 
 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


MMs00486029
CHEMBLOCK-ZINC00032965