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PUBCHEM-ZINC06562728

 MMsINC code: MMs03796707
Type: Neutral
Formula: C21H15N3S2
SMILES:   s1c2c(nc1S\C(=C\c1c3c(n(c1)CC=C)cccc3)\C#N)cccc2
InChI:   InChI=1/C21H15N3S2/c1-2-11-24-14-15(17-7-3-5-9-19(17)24)12-16(13-22)25-21-23-18-8-4-6-10-20(18)26-21/h2-10,12,14H,1,11H2/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.504 g/mol  logS: -7.08991  SlogP: 6.36018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814563  Sterimol/B1: 2.097  Sterimol/B2: 3.44889  Sterimol/B3: 5.10726
  Sterimol/B4: 9.45435  Sterimol/L: 17.2618 
 
 Surface and Volume Properties
  Accessible surface: 627.349  Positive charged surface: 298.645  Negative charged surface: 323.224  Volume: 351.25
  Hydrophobic surface: 494.467  Hydrophilic surface: 132.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03796708
PUBCHEM-ZINC06562728