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ENAMINE-ZINC02658816

 MMsINC code: MMs01280807
Type: Neutral
Formula: C23H20ClN3O3S2
SMILES:   Clc1cc(N(S(=O)(=O)c2cc(ccc2)C(=O)Nc2sc3c(CCCC3)c2C#N)C)ccc1
InChI:   InChI=1/C23H20ClN3O3S2/c1-27(17-8-5-7-16(24)13-17)32(29,30)18-9-4-6-15(12-18)22(28)26-23-20(14-25)19-10-2-3-11-21(19)31-23/h4-9,12-13H,2-3,10-11H2,1H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=96.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.016 g/mol  logS: -7.23133  SlogP: 5.22932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351836  Sterimol/B1: 2.10145  Sterimol/B2: 3.64869  Sterimol/B3: 4.52256
  Sterimol/B4: 8.1088  Sterimol/L: 20.8388 
 
 Surface and Volume Properties
  Accessible surface: 727.617  Positive charged surface: 381.49  Negative charged surface: 346.128  Volume: 421.625
  Hydrophobic surface: 573.593  Hydrophilic surface: 154.024
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.