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OTAVA-ZINC01794458

 MMsINC code: MMs02563866
Type: Neutral
Formula: C19H22Cl2N2O4S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(C)c(Cl)cc3)CC2)cc1C
InChI:   InChI=1/C19H22Cl2N2O4S2/c1-14-12-16(4-6-18(14)20)28(24,25)22-8-3-9-23(11-10-22)29(26,27)17-5-7-19(21)15(2)13-17/h4-7,12-13H,3,8-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.433 g/mol  logS: -5.14647  SlogP: 3.69554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211467  Sterimol/B1: 3.43366  Sterimol/B2: 5.26029  Sterimol/B3: 5.58139
  Sterimol/B4: 6.49764  Sterimol/L: 15.3964 
 
 Surface and Volume Properties
  Accessible surface: 623.972  Positive charged surface: 324.984  Negative charged surface: 298.988  Volume: 396
  Hydrophobic surface: 551.24  Hydrophilic surface: 72.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.