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ASINEX-ZINC00414276

 MMsINC code: MMs00130456
Type: Neutral
Formula: C18H18N2O3S
SMILES:   s1cccc1C(=O)N(Cc1cc2cc(ccc2nc1O)C)CCO
InChI:   InChI=1/C18H18N2O3S/c1-12-4-5-15-13(9-12)10-14(17(22)19-15)11-20(6-7-21)18(23)16-3-2-8-24-16/h2-5,8-10,21H,6-7,11H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -3.80882  SlogP: 3.21142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268608  Sterimol/B1: 2.41668  Sterimol/B2: 4.09597  Sterimol/B3: 7.26797
  Sterimol/B4: 7.34326  Sterimol/L: 14.3254 
 
 Surface and Volume Properties
  Accessible surface: 563.253  Positive charged surface: 345.524  Negative charged surface: 213.595  Volume: 313.375
  Hydrophobic surface: 421.412  Hydrophilic surface: 141.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.