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ENAMINE-ZINC01453220

 MMsINC code: MMs01240265
Type: Neutral
Formula: C19H16F2N2OS2
SMILES:   s1c(cnc1NC(=O)c1ccc(cc1)C)Cc1ccc(SC(F)F)cc1
InChI:   InChI=1/C19H16F2N2OS2/c1-12-2-6-14(7-3-12)17(24)23-19-22-11-16(26-19)10-13-4-8-15(9-5-13)25-18(20)21/h2-9,11,18H,10H2,1H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.478 g/mol  logS: -6.36128  SlogP: 6.02919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627407  Sterimol/B1: 3.76097  Sterimol/B2: 4.0966  Sterimol/B3: 4.68135
  Sterimol/B4: 5.74984  Sterimol/L: 19.7556 
 
 Surface and Volume Properties
  Accessible surface: 640.281  Positive charged surface: 322.67  Negative charged surface: 317.611  Volume: 341.375
  Hydrophobic surface: 466.127  Hydrophilic surface: 174.154
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.