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ENAMINE-ZINC02388489

 MMsINC code: MMs01250602
Type: Neutral
Formula: C15H11Cl2FN4S
SMILES:   Clc1cccc(F)c1CSc1nnc(n1N)-c1cc(Cl)ccc1
InChI:   InChI=1/C15H11Cl2FN4S/c16-10-4-1-3-9(7-10)14-20-21-15(22(14)19)23-8-11-12(17)5-2-6-13(11)18/h1-7H,8,19H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.251 g/mol  logS: -7.80357  SlogP: 4.6635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428695  Sterimol/B1: 2.64156  Sterimol/B2: 3.72477  Sterimol/B3: 4.72043
  Sterimol/B4: 6.019  Sterimol/L: 18.1941 
 
 Surface and Volume Properties
  Accessible surface: 570.398  Positive charged surface: 235.076  Negative charged surface: 335.323  Volume: 301.75
  Hydrophobic surface: 451.215  Hydrophilic surface: 119.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.