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ASINEX-ZINC04971237

 MMsINC code: MMs00418897
Type: Neutral
Formula: C21H24N2O2S
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N(Cc1ccccc1OC)C1CCCC1
InChI:   InChI=1/C21H24N2O2S/c1-22-17-11-12-26-20(17)13-18(22)21(24)23(16-8-4-5-9-16)14-15-7-3-6-10-19(15)25-2/h3,6-7,10-13,16H,4-5,8-9,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -4.1586  SlogP: 5.459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238307  Sterimol/B1: 2.86705  Sterimol/B2: 5.72105  Sterimol/B3: 5.75397
  Sterimol/B4: 6.59001  Sterimol/L: 15.1208 
 
 Surface and Volume Properties
  Accessible surface: 629.821  Positive charged surface: 412.633  Negative charged surface: 217.188  Volume: 363.5
  Hydrophobic surface: 610.645  Hydrophilic surface: 19.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.