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ENAMINE-ZINC03372287

 MMsINC code: MMs01402543
Type: Neutral
Formula: C22H18N2OS2
SMILES:   s1c2c(nc1SC(C(=O)Nc1ccc(cc1)C)c1ccccc1)cccc2
InChI:   InChI=1/C22H18N2OS2/c1-15-11-13-17(14-12-15)23-21(25)20(16-7-3-2-4-8-16)27-22-24-18-9-5-6-10-19(18)26-22/h2-14,20H,1H3,(H,23,25)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=113.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -7.93138  SlogP: 6.17232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574693  Sterimol/B1: 3.53039  Sterimol/B2: 3.56778  Sterimol/B3: 4.40302
  Sterimol/B4: 6.71064  Sterimol/L: 19.6233 
 
 Surface and Volume Properties
  Accessible surface: 661.502  Positive charged surface: 355.121  Negative charged surface: 306.38  Volume: 365.625
  Hydrophobic surface: 566.798  Hydrophilic surface: 94.704
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.