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ENAMINE-ZINC03231034

 MMsINC code: MMs01319097
Type: Neutral
Formula: C20H18FN3OS2
SMILES:   s1c2n(nc(c2cc1C(=O)NC(Cc1sccc1)C)C)-c1ccc(F)cc1
InChI:   InChI=1/C20H18FN3OS2/c1-12(10-16-4-3-9-26-16)22-19(25)18-11-17-13(2)23-24(20(17)27-18)15-7-5-14(21)6-8-15/h3-9,11-12H,10H2,1-2H3,(H,22,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=90.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.514 g/mol  logS: -6.67439  SlogP: 4.95699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147323  Sterimol/B1: 2.13233  Sterimol/B2: 4.45516  Sterimol/B3: 5.65039
  Sterimol/B4: 9.6857  Sterimol/L: 15.9127 
 
 Surface and Volume Properties
  Accessible surface: 651.487  Positive charged surface: 313.702  Negative charged surface: 332.108  Volume: 361.125
  Hydrophobic surface: 587.632  Hydrophilic surface: 63.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.