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ENAMINE-ZINC06541381

 MMsINC code: MMs01669290
Type: Neutral
Formula: C20H25ClN2O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)NCCCc1ccccc1
InChI:   InChI=1/C20H25ClN2O3S/c1-3-23(4-2)27(25,26)19-15-17(12-13-18(19)21)20(24)22-14-8-11-16-9-6-5-7-10-16/h5-7,9-10,12-13,15H,3-4,8,11,14H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.95 g/mol  logS: -4.86442  SlogP: 3.73307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465268  Sterimol/B1: 2.9495  Sterimol/B2: 2.98349  Sterimol/B3: 5.53206
  Sterimol/B4: 6.27363  Sterimol/L: 20.2287 
 
 Surface and Volume Properties
  Accessible surface: 671.224  Positive charged surface: 388.861  Negative charged surface: 282.363  Volume: 382
  Hydrophobic surface: 537.679  Hydrophilic surface: 133.545
 
 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.