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PUBCHEM-ZINC02735592

 MMsINC code: MMs02913373
Type: Neutral
Formula: C15H13ClF2N2OS
SMILES:   Clc1cc(NC(=S)Nc2cc(ccc2)C)ccc1OC(F)F
InChI:   InChI=1/C15H13ClF2N2OS/c1-9-3-2-4-10(7-9)19-15(22)20-11-5-6-13(12(16)8-11)21-14(17)18/h2-8,14H,1H3,(H2,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.797 g/mol  logS: -5.81115  SlogP: 5.47862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799314  Sterimol/B1: 2.335  Sterimol/B2: 3.2859  Sterimol/B3: 4.71759
  Sterimol/B4: 6.26979  Sterimol/L: 15.8513 
 
 Surface and Volume Properties
  Accessible surface: 547.661  Positive charged surface: 262.429  Negative charged surface: 285.232  Volume: 286.625
  Hydrophobic surface: 382.884  Hydrophilic surface: 164.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.