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PUBCHEM-ZINC00653733

 MMsINC code: MMs02720987
Type: Neutral
Formula: C16H15ClF2N2OS
SMILES:   Clc1cc(NC(=S)Nc2cc(ccc2C)C)ccc1OC(F)F
InChI:   InChI=1/C16H15ClF2N2OS/c1-9-3-4-10(2)13(7-9)21-16(23)20-11-5-6-14(12(17)8-11)22-15(18)19/h3-8,15H,1-2H3,(H2,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.824 g/mol  logS: -5.97162  SlogP: 5.78704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909244  Sterimol/B1: 2.12764  Sterimol/B2: 3.9759  Sterimol/B3: 4.50651
  Sterimol/B4: 7.64704  Sterimol/L: 15.8619 
 
 Surface and Volume Properties
  Accessible surface: 570.617  Positive charged surface: 279.38  Negative charged surface: 291.236  Volume: 304.625
  Hydrophobic surface: 416.809  Hydrophilic surface: 153.808
 
 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.