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NIH-ZINC04102743

 MMsINC code: MMs02531634
Type: Neutral
Formula: C19H20ClN3O2S2
SMILES:   Clc1ccc(cc1)-c1n(CCOC)c(SCC(=O)NCc2sccc2)nc1
InChI:   InChI=1/C19H20ClN3O2S2/c1-25-9-8-23-17(14-4-6-15(20)7-5-14)12-22-19(23)27-13-18(24)21-11-16-3-2-10-26-16/h2-7,10,12H,8-9,11,13H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.973 g/mol  logS: -6.5255  SlogP: 4.8527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225418  Sterimol/B1: 2.2864  Sterimol/B2: 3.32919  Sterimol/B3: 3.79739
  Sterimol/B4: 9.83719  Sterimol/L: 21.7305 
 
 Surface and Volume Properties
  Accessible surface: 705.888  Positive charged surface: 406.603  Negative charged surface: 299.285  Volume: 379.375
  Hydrophobic surface: 598.77  Hydrophilic surface: 107.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.