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PUBCHEM-ZINC00374547

 MMsINC code: MMs02666720
Type: Neutral
Formula: C15H13ClF2N2OS
SMILES:   Clc1cc(NC(=S)NCc2ccccc2)ccc1OC(F)F
InChI:   InChI=1/C15H13ClF2N2OS/c16-12-8-11(6-7-13(12)21-14(17)18)20-15(22)19-9-10-4-2-1-3-5-10/h1-8,14H,9H2,(H2,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.797 g/mol  logS: -5.28127  SlogP: 5.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354827  Sterimol/B1: 2.91105  Sterimol/B2: 3.6629  Sterimol/B3: 3.83255
  Sterimol/B4: 5.03366  Sterimol/L: 18.2162 
 
 Surface and Volume Properties
  Accessible surface: 563.658  Positive charged surface: 265.699  Negative charged surface: 297.959  Volume: 286.75
  Hydrophobic surface: 387.106  Hydrophilic surface: 176.552
 
 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.