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PUBCHEM-ZINC05887689

 MMsINC code: MMs03429891
Type: Neutral
Formula: C16H20ClN3O2S
SMILES:   Clc1cc(Sc2n(CC)c(nc2C(C)C)COC(=O)N)ccc1
InChI:   InChI=1/C16H20ClN3O2S/c1-4-20-13(9-22-16(18)21)19-14(10(2)3)15(20)23-12-7-5-6-11(17)8-12/h5-8,10H,4,9H2,1-3H3,(H2,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.874 g/mol  logS: -4.97882  SlogP: 4.9591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118412  Sterimol/B1: 2.49211  Sterimol/B2: 4.30558  Sterimol/B3: 4.69057
  Sterimol/B4: 8.65426  Sterimol/L: 16.172 
 
 Surface and Volume Properties
  Accessible surface: 585.532  Positive charged surface: 337.48  Negative charged surface: 248.052  Volume: 323.25
  Hydrophobic surface: 397.956  Hydrophilic surface: 187.576
 
 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.