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ASINEX-ZINC05001101

 MMsINC code: MMs00430230
Type: Neutral
Formula: C14H14N2OS
SMILES:   s1c(cnc1NC(=O)C1CC1)Cc1ccccc1
InChI:   InChI=1/C14H14N2OS/c17-13(11-6-7-11)16-14-15-9-12(18-14)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.345 g/mol  logS: -3.32305  SlogP: 3.08237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855861  Sterimol/B1: 2.35275  Sterimol/B2: 3.49189  Sterimol/B3: 4.32762
  Sterimol/B4: 5.72614  Sterimol/L: 15.492 
 
 Surface and Volume Properties
  Accessible surface: 503.264  Positive charged surface: 301.356  Negative charged surface: 201.907  Volume: 250.75
  Hydrophobic surface: 392.146  Hydrophilic surface: 111.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.