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IBS-ZINC01875788

 MMsINC code: MMs01779504
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4498 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: 0.146218  Sterimol/B1: 3.76674  Sterimol/B2: 4.63049  Sterimol/B3: 5.1944
  Sterimol/B4: 5.49481  Sterimol/L: 15.9822 
 
 Surface and Volume Properties
  Accessible surface: 577.693  Positive charged surface: 343.067  Negative charged surface: 234.626  Volume: 330.625
  Hydrophobic surface: 467.165  Hydrophilic surface: 110.528
 
 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.