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CHEMDIV-ZINC05036343

 MMsINC code: MMs00982138
Type: Neutral
Formula: C20H13ClF2N2OS
SMILES:   Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)Nc1cc(F)ccc1F
InChI:   InChI=1/C20H13ClF2N2OS/c21-13-3-1-12(2-4-13)11-25-17-7-8-27-19(17)10-18(25)20(26)24-16-9-14(22)5-6-15(16)23/h1-10H,11H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.852 g/mol  logS: -6.4064  SlogP: 6.2014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676443  Sterimol/B1: 3.50057  Sterimol/B2: 3.90899  Sterimol/B3: 5.50081
  Sterimol/B4: 7.18762  Sterimol/L: 15.6657 
 
 Surface and Volume Properties
  Accessible surface: 579.596  Positive charged surface: 228.715  Negative charged surface: 350.881  Volume: 339.375
  Hydrophobic surface: 539.108  Hydrophilic surface: 40.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.