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PUBCHEM-ZINC05882444

 MMsINC code: MMs03427048
Type: Neutral
Formula: C18H22Cl2N2O3S
SMILES:   Clc1cc(Sc2nc(n(C)c2C(C)C)COCCOC(=O)C)cc(Cl)c1
InChI:   InChI=1/C18H22Cl2N2O3S/c1-11(2)17-18(26-15-8-13(19)7-14(20)9-15)21-16(22(17)4)10-24-5-6-25-12(3)23/h7-9,11H,5-6,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.357 g/mol  logS: -5.58869  SlogP: 5.7068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177069  Sterimol/B1: 2.82647  Sterimol/B2: 2.96522  Sterimol/B3: 5.95799
  Sterimol/B4: 9.83962  Sterimol/L: 15.9013 
 
 Surface and Volume Properties
  Accessible surface: 712.452  Positive charged surface: 415.822  Negative charged surface: 296.631  Volume: 372.375
  Hydrophobic surface: 609.479  Hydrophilic surface: 102.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.