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ASINEX-ZINC04589987

 MMsINC code: MMs00354169
Type: Neutral
Formula: C20H22N2O2S
SMILES:   s1c2c(CCC2)c(C(=O)N2CCCC2)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C20H22N2O2S/c1-13-7-2-3-8-14(13)18(23)21-19-17(15-9-6-10-16(15)25-19)20(24)22-11-4-5-12-22/h2-3,7-8H,4-6,9-12H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -4.95991  SlogP: 4.03346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760852  Sterimol/B1: 3.41216  Sterimol/B2: 3.44619  Sterimol/B3: 4.73051
  Sterimol/B4: 9.08576  Sterimol/L: 15.301 
 
 Surface and Volume Properties
  Accessible surface: 601.446  Positive charged surface: 399.876  Negative charged surface: 201.57  Volume: 339.5
  Hydrophobic surface: 555.262  Hydrophilic surface: 46.184
 
 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.