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PUBCHEM-ZINC02857819

 MMsINC code: MMs02942168
Type: Neutral
Formula: C15H12Cl2F2N2OS
SMILES:   Clc1cc(NC(=S)NCc2ccc(Cl)cc2)ccc1OC(F)F
InChI:   InChI=1/C15H12Cl2F2N2OS/c16-10-3-1-9(2-4-10)8-20-15(23)21-11-5-6-13(12(17)7-11)22-14(18)19/h1-7,14H,8H2,(H2,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.242 g/mol  logS: -6.01556  SlogP: 5.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035267  Sterimol/B1: 2.34629  Sterimol/B2: 2.58452  Sterimol/B3: 4.1459
  Sterimol/B4: 6.36712  Sterimol/L: 19.4029 
 
 Surface and Volume Properties
  Accessible surface: 582.03  Positive charged surface: 238.292  Negative charged surface: 343.739  Volume: 301.125
  Hydrophobic surface: 407.562  Hydrophilic surface: 174.468
 
 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.