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PUBCHEM-ZINC02853570

 MMsINC code: MMs02939877
Type: Neutral
Formula: C18H19ClF2N2O3S
SMILES:   Clc1cc(NC(=S)NCCc2cc(OC)c(OC)cc2)ccc1OC(F)F
InChI:   InChI=1/C18H19ClF2N2O3S/c1-24-15-5-3-11(9-16(15)25-2)7-8-22-18(27)23-12-4-6-14(13(19)10-12)26-17(20)21/h3-6,9-10,17H,7-8H2,1-2H3,(H2,22,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.876 g/mol  logS: -5.4435  SlogP: 4.90757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737552  Sterimol/B1: 2.24428  Sterimol/B2: 3.66113  Sterimol/B3: 6.05061
  Sterimol/B4: 6.35937  Sterimol/L: 20.003 
 
 Surface and Volume Properties
  Accessible surface: 677.238  Positive charged surface: 406.54  Negative charged surface: 270.697  Volume: 353.625
  Hydrophobic surface: 488.332  Hydrophilic surface: 188.906
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.