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CHEMDIV-ZINC06721120

 MMsINC code: MMs01000646
Type: Neutral
Formula: C16H14FN3S3
SMILES:   S1c2c(nc(nc2SCc2ccc(F)cc2)C)N(CC=C)C1=S
InChI:   InChI=1/C16H14FN3S3/c1-3-8-20-14-13(23-16(20)21)15(19-10(2)18-14)22-9-11-4-6-12(17)7-5-11/h3-7H,1,8-9H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -6.68155  SlogP: 4.86582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055951  Sterimol/B1: 1.969  Sterimol/B2: 3.4402  Sterimol/B3: 3.88865
  Sterimol/B4: 9.15439  Sterimol/L: 18.144 
 
 Surface and Volume Properties
  Accessible surface: 599.432  Positive charged surface: 296.373  Negative charged surface: 303.059  Volume: 318.75
  Hydrophobic surface: 380.361  Hydrophilic surface: 219.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.