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IBS-ZINC02429889

 MMsINC code: MMs01861388
Type: Neutral
Formula: C20H19N3OS
SMILES:   s1cccc1C1CC(=O)c2c(nc(nc2)Nc2cc(cc(c2)C)C)C1
InChI:   InChI=1/C20H19N3OS/c1-12-6-13(2)8-15(7-12)22-20-21-11-16-17(23-20)9-14(10-18(16)24)19-4-3-5-25-19/h3-8,11,14H,9-10H2,1-2H3,(H,21,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=59.9221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -5.49186  SlogP: 4.81121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03541  Sterimol/B1: 2.32082  Sterimol/B2: 2.72066  Sterimol/B3: 4.3139
  Sterimol/B4: 6.80511  Sterimol/L: 18.7568 
 
 Surface and Volume Properties
  Accessible surface: 601.768  Positive charged surface: 366.605  Negative charged surface: 235.164  Volume: 333.625
  Hydrophobic surface: 516.152  Hydrophilic surface: 85.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.