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OTAVA-ZINC01779611

 MMsINC code: MMs02562298
Type: Neutral
Formula: C18H12ClN3O3S3
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(S(=O)(=O)Nc3sccn3)cc1)cccc2
InChI:   InChI=1/C18H12ClN3O3S3/c19-15-13-3-1-2-4-14(13)27-16(15)17(23)21-11-5-7-12(8-6-11)28(24,25)22-18-20-9-10-26-18/h1-10H,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=65.0962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.963 g/mol  logS: -6.87572  SlogP: 5.0643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242029  Sterimol/B1: 3.09202  Sterimol/B2: 3.97374  Sterimol/B3: 5.01895
  Sterimol/B4: 5.21992  Sterimol/L: 19.0991 
 
 Surface and Volume Properties
  Accessible surface: 637.167  Positive charged surface: 282.572  Negative charged surface: 348.614  Volume: 353.75
  Hydrophobic surface: 490.903  Hydrophilic surface: 146.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.