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ENAMINE-ZINC06650407

 MMsINC code: MMs01691334
Type: Neutral
Formula: C20H21FN4OS2
SMILES:   S1\C(\NN=C1SC(C(=O)NC(C)c1ccc(F)cc1)C)=N\c1ccc(cc1)C
InChI:   InChI=1/C20H21FN4OS2/c1-12-4-10-17(11-5-12)23-19-24-25-20(28-19)27-14(3)18(26)22-13(2)15-6-8-16(21)9-7-15/h4-11,13-14H,1-3H3,(H,22,26)(H,23,24)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -7.28834  SlogP: 4.82362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461795  Sterimol/B1: 2.92895  Sterimol/B2: 3.22314  Sterimol/B3: 4.81408
  Sterimol/B4: 7.70281  Sterimol/L: 20.2718 
 
 Surface and Volume Properties
  Accessible surface: 703.81  Positive charged surface: 350.695  Negative charged surface: 353.114  Volume: 380.875
  Hydrophobic surface: 501.456  Hydrophilic surface: 202.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.