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ENAMINE-ZINC03264682

 MMsINC code: MMs01338889
Type: Neutral
Formula: C24H21Cl2N3O3S2
SMILES:   Clc1ccc(S(=O)(=O)N(C)c2ccccc2Cl)cc1C(=O)Nc1sc2c(CCCCC2)c1C#N
InChI:   InChI=1/C24H21Cl2N3O3S2/c1-29(21-9-6-5-8-20(21)26)34(31,32)15-11-12-19(25)17(13-15)23(30)28-24-18(14-27)16-7-3-2-4-10-22(16)33-24/h5-6,8-9,11-13H,2-4,7,10H2,1H3,(H,28,30)

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Potential Energy
Epot(MMFF94)=138.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.488 g/mol  logS: -8.48084  SlogP: 6.27282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040757  Sterimol/B1: 2.56977  Sterimol/B2: 3.38109  Sterimol/B3: 4.55763
  Sterimol/B4: 8.86719  Sterimol/L: 20.8303 
 
 Surface and Volume Properties
  Accessible surface: 733.255  Positive charged surface: 394.348  Negative charged surface: 338.907  Volume: 449.75
  Hydrophobic surface: 592.73  Hydrophilic surface: 140.525
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.