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ASINEX-ZINC06678325

 MMsINC code: MMs00442536
Type: Neutral
Formula: C15H17N3OS
SMILES:   S1C(C)C(=O)Nc2[nH]nc(c2C1c1ccc(cc1)C)C
InChI:   InChI=1/C15H17N3OS/c1-8-4-6-11(7-5-8)13-12-9(2)17-18-14(12)16-15(19)10(3)20-13/h4-7,10,13H,1-3H3,(H2,16,17,18,19)/t10-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.387 g/mol  logS: -4.33097  SlogP: 3.28524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101935  Sterimol/B1: 3.26347  Sterimol/B2: 3.87506  Sterimol/B3: 4.35958
  Sterimol/B4: 6.29033  Sterimol/L: 13.803 
 
 Surface and Volume Properties
  Accessible surface: 482.556  Positive charged surface: 297.52  Negative charged surface: 185.036  Volume: 264.375
  Hydrophobic surface: 330.11  Hydrophilic surface: 152.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.