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ASINEX-ZINC04936737

 MMsINC code: MMs00405633
Type: Neutral
Formula: C20H23N3OS
SMILES:   S(CC(=O)N)c1nc(nc2c1cccc2)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H23N3OS/c21-17(24)11-25-18-15-3-1-2-4-16(15)22-19(23-18)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2,(H2,21,24)/t12-,13+,14-,20-

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Potential Energy
Epot(MMFF94)=65.4747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -7.12844  SlogP: 3.675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100159  Sterimol/B1: 3.54738  Sterimol/B2: 3.62392  Sterimol/B3: 3.62546
  Sterimol/B4: 10.2822  Sterimol/L: 13.7755 
 
 Surface and Volume Properties
  Accessible surface: 577.234  Positive charged surface: 392.785  Negative charged surface: 178.913  Volume: 332.5
  Hydrophobic surface: 423.229  Hydrophilic surface: 154.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.