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ASINEX-ZINC00712078

 MMsINC code: MMs00151870
Type: Neutral
Formula: C21H22ClN3O3S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C21H22ClN3O3S2/c22-18-9-8-14(30(27,28)25-10-4-1-5-11-25)12-16(18)20(26)24-21-17(13-23)15-6-2-3-7-19(15)29-21/h8-9,12H,1-7,10-11H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=73.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.01 g/mol  logS: -6.16162  SlogP: 4.57882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348561  Sterimol/B1: 3.65983  Sterimol/B2: 3.89367  Sterimol/B3: 3.95629
  Sterimol/B4: 8.08521  Sterimol/L: 19.0063 
 
 Surface and Volume Properties
  Accessible surface: 690.52  Positive charged surface: 411.772  Negative charged surface: 278.749  Volume: 401.375
  Hydrophobic surface: 552.123  Hydrophilic surface: 138.397
 
 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.