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ENAMINE-ZINC02655279

 MMsINC code: MMs01278393
Type: Neutral
Formula: C21H16ClN3O3S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCc2c(C1)cccc2)C(=O)Nc1sccc1C#N
InChI:   InChI=1/C21H16ClN3O3S2/c22-18-6-5-15(20(26)24-21-16(12-23)8-10-29-21)11-19(18)30(27,28)25-9-7-14-3-1-2-4-17(14)13-25/h1-6,8,10-11H,7,9,13H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=95.6314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.962 g/mol  logS: -6.27043  SlogP: 4.53885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349636  Sterimol/B1: 3.31297  Sterimol/B2: 3.48108  Sterimol/B3: 4.72488
  Sterimol/B4: 7.21107  Sterimol/L: 19.9235 
 
 Surface and Volume Properties
  Accessible surface: 667.348  Positive charged surface: 305.958  Negative charged surface: 361.39  Volume: 384.75
  Hydrophobic surface: 508.168  Hydrophilic surface: 159.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.