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ENAMINE-ZINC03345669

 MMsINC code: MMs01386148
Type: Neutral
Formula: C21H22ClN3O3S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCCCC1)C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C21H22ClN3O3S2/c22-17-9-8-14(12-19(17)30(27,28)25-10-3-1-2-4-11-25)20(26)24-21-16(13-23)15-6-5-7-18(15)29-21/h8-9,12H,1-7,10-11H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.01 g/mol  logS: -5.84817  SlogP: 4.57882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268435  Sterimol/B1: 3.15254  Sterimol/B2: 3.30531  Sterimol/B3: 4.06738
  Sterimol/B4: 7.00549  Sterimol/L: 20.2779 
 
 Surface and Volume Properties
  Accessible surface: 682.534  Positive charged surface: 403.759  Negative charged surface: 278.775  Volume: 399
  Hydrophobic surface: 535.095  Hydrophilic surface: 147.439
 
 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.