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ASINEX-ZINC06678331

 MMsINC code: MMs00442539
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.301 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: 0.100335  Sterimol/B1: 3.21525  Sterimol/B2: 3.92581  Sterimol/B3: 4.34195
  Sterimol/B4: 6.26234  Sterimol/L: 13.8934 
 
 Surface and Volume Properties
  Accessible surface: 481.852  Positive charged surface: 293.941  Negative charged surface: 187.911  Volume: 267.125
  Hydrophobic surface: 327.534  Hydrophilic surface: 154.318
 
 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.