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IBS-ZINC01875791

 MMsINC code: MMs01779507
Type: Neutral
Formula: C21H20N2S
SMILES:   S1C(C2=C(N=C1N)/C(/CCC2)=C\c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H20N2S/c22-21-23-19-17(14-15-8-3-1-4-9-15)12-7-13-18(19)20(24-21)16-10-5-2-6-11-16/h1-6,8-11,14,20H,7,12-13H2,(H2,22,23)/b17-14-/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=84.3664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.471 g/mol  logS: -6.22062  SlogP: 5.4063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196381  Sterimol/B1: 2.89559  Sterimol/B2: 3.99966  Sterimol/B3: 4.43904
  Sterimol/B4: 7.64988  Sterimol/L: 13.7887 
 
 Surface and Volume Properties
  Accessible surface: 542.745  Positive charged surface: 335.247  Negative charged surface: 207.498  Volume: 329.25
  Hydrophobic surface: 465.16  Hydrophilic surface: 77.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.