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OTAVA-ZINC01925483

 MMsINC code: MMs02568056
Type: Neutral
Formula: C25H20Cl2N2O6S
SMILES:   Clc1ccccc1C=1Oc2c(cc(Cl)cc2)C(=O)C=1OCC(=O)Nc1ccc(S(=O)(=O)N
(C)C)cc1
InChI:   InChI=1/C25H20Cl2N2O6S/c1-29(2)36(32,33)17-10-8-16(9-11-17)28-22(30)14-34-25-23(31)19-13-15(26)7-12-21(19)35-24(25)18-5-3-4-6-20(18)27/h3-13H,14H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.415 g/mol  logS: -8.01347  SlogP: 4.8429  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0369575  Sterimol/B1: 3.12986  Sterimol/B2: 4.84971  Sterimol/B3: 5.35162
  Sterimol/B4: 6.84177  Sterimol/L: 21.9549 
 
 Surface and Volume Properties
  Accessible surface: 785.178  Positive charged surface: 403.082  Negative charged surface: 382.096  Volume: 458.875
  Hydrophobic surface: 647.324  Hydrophilic surface: 137.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.