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ASINEX-ZINC04569121

 MMsINC code: MMs00352841
Type: Neutral
Formula: C18H18N2O2S
SMILES:   s1c2CCCCCc2c2c1N=CN(c1ccccc1OC)C2=O
InChI:   InChI=1/C18H18N2O2S/c1-22-14-9-6-5-8-13(14)20-11-19-17-16(18(20)21)12-7-3-2-4-10-15(12)23-17/h5-6,8-9,11H,2-4,7,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -5.42502  SlogP: 4.34574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128106  Sterimol/B1: 2.25851  Sterimol/B2: 4.06741  Sterimol/B3: 4.64805
  Sterimol/B4: 6.80981  Sterimol/L: 15.2377 
 
 Surface and Volume Properties
  Accessible surface: 547.186  Positive charged surface: 370.838  Negative charged surface: 176.348  Volume: 304.5
  Hydrophobic surface: 490.864  Hydrophilic surface: 56.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.