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ENAMINE-ZINC02650802

 MMsINC code: MMs01275301
Type: Neutral
Formula: C24H20ClN3O3S3
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCc2c(C1)cccc2)C(=O)Nc1cc2sc(SC)nc2cc1
InChI:   InChI=1/C24H20ClN3O3S3/c1-32-24-27-20-9-7-18(13-21(20)33-24)26-23(29)16-6-8-19(25)22(12-16)34(30,31)28-11-10-15-4-2-3-5-17(15)14-28/h2-9,12-13H,10-11,14H2,1H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=99.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.093 g/mol  logS: -8.26274  SlogP: 5.93727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169754  Sterimol/B1: 3.0393  Sterimol/B2: 3.84622  Sterimol/B3: 3.92592
  Sterimol/B4: 7.76031  Sterimol/L: 23.5668 
 
 Surface and Volume Properties
  Accessible surface: 772.311  Positive charged surface: 369.179  Negative charged surface: 403.132  Volume: 444.625
  Hydrophobic surface: 611.195  Hydrophilic surface: 161.116
 
 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.