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PUBCHEM-ZINC02571189

 MMsINC code: MMs02902799
Type: Neutral
Formula: C18H20ClN3O2S2
SMILES:   Clc1cc(N2CCN(CC2)C(=S)Nc2ccsc2C(OC)=O)c(cc1)C
InChI:   InChI=1/C18H20ClN3O2S2/c1-12-3-4-13(19)11-15(12)21-6-8-22(9-7-21)18(25)20-14-5-10-26-16(14)17(23)24-2/h3-5,10-11H,6-9H2,1-2H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=143.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.962 g/mol  logS: -5.72953  SlogP: 4.01552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114066  Sterimol/B1: 2.43499  Sterimol/B2: 3.85666  Sterimol/B3: 7.12313
  Sterimol/B4: 7.20477  Sterimol/L: 16.4799 
 
 Surface and Volume Properties
  Accessible surface: 641.598  Positive charged surface: 345.271  Negative charged surface: 296.327  Volume: 365.25
  Hydrophobic surface: 528.122  Hydrophilic surface: 113.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.