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KEYORGANICS-ZINC01394326

 MMsINC code: MMs02102029
Type: Neutral
Formula: C20H19N3OS
SMILES:   S1c2n(c3c(n2)cccc3)C(C)=C1/C(=N/OCc1ccc(cc1)C)/C
InChI:   InChI=1/C20H19N3OS/c1-13-8-10-16(11-9-13)12-24-22-14(2)19-15(3)23-18-7-5-4-6-17(18)21-20(23)25-19/h4-11H,12H2,1-3H3/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -6.32722  SlogP: 5.49802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263299  Sterimol/B1: 3.57326  Sterimol/B2: 3.70513  Sterimol/B3: 4.29417
  Sterimol/B4: 5.35864  Sterimol/L: 20.2764 
 
 Surface and Volume Properties
  Accessible surface: 632.313  Positive charged surface: 351.767  Negative charged surface: 280.546  Volume: 338.25
  Hydrophobic surface: 572.207  Hydrophilic surface: 60.106
 
 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: no related molecules available.