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ASINEX-ZINC06678122

 MMsINC code: MMs00442517
Type: Neutral
Formula: C14H15N3OS
SMILES:   S1C(C)C(=O)Nc2[nH]nc(c2C1c1ccccc1)C
InChI:   InChI=1/C14H15N3OS/c1-8-11-12(10-6-4-3-5-7-10)19-9(2)14(18)15-13(11)17-16-8/h3-7,9,12H,1-2H3,(H2,15,16,17,18)/t9-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.36 g/mol  logS: -3.85705  SlogP: 2.97682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125679  Sterimol/B1: 3.26203  Sterimol/B2: 3.44148  Sterimol/B3: 4.44124
  Sterimol/B4: 6.35037  Sterimol/L: 12.7197 
 
 Surface and Volume Properties
  Accessible surface: 457.239  Positive charged surface: 272.147  Negative charged surface: 185.092  Volume: 247.375
  Hydrophobic surface: 301.179  Hydrophilic surface: 156.06
 
 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.