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OTAVA-ZINC01915676

 MMsINC code: MMs02566493
Type: Neutral
Formula: C21H22ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2cc(OC)c(OCCCCC)cc2)\C#N)cc1
InChI:   InChI=1/C21H22ClNO4S/c1-3-4-5-12-27-20-11-6-16(14-21(20)26-2)13-19(15-23)28(24,25)18-9-7-17(22)8-10-18/h6-11,13-14H,3-5,12H2,1-2H3/b19-13+

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Potential Energy
Epot(MMFF94)=94.9379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.929 g/mol  logS: -6.63668  SlogP: 5.25598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443704  Sterimol/B1: 3.81869  Sterimol/B2: 4.31479  Sterimol/B3: 4.35605
  Sterimol/B4: 10.0336  Sterimol/L: 19.2886 
 
 Surface and Volume Properties
  Accessible surface: 720.593  Positive charged surface: 407.932  Negative charged surface: 312.661  Volume: 385.75
  Hydrophobic surface: 580.122  Hydrophilic surface: 140.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.