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CHEMDIV-ZINC03621110

 MMsINC code: MMs00911584
Type: Neutral
Formula: C23H20ClN3O3S2
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc(ccc1)C(=O)Nc1sc2CC(CCc2c1C#N)C
InChI:   InChI=1/C23H20ClN3O3S2/c1-14-9-10-17-18(13-25)23(31-21(17)11-14)26-22(28)15-5-4-6-16(12-15)32(29,30)27-20-8-3-2-7-19(20)24/h2-8,12,14,27H,9-11H2,1H3,(H,26,28)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=94.5007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.016 g/mol  logS: -7.67097  SlogP: 5.45102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594922  Sterimol/B1: 3.76078  Sterimol/B2: 3.83997  Sterimol/B3: 5.27191
  Sterimol/B4: 7.62223  Sterimol/L: 18.6624 
 
 Surface and Volume Properties
  Accessible surface: 713.652  Positive charged surface: 363.801  Negative charged surface: 349.851  Volume: 417.5
  Hydrophobic surface: 526.172  Hydrophilic surface: 187.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.