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PUBCHEM-ZINC00986496

MMsINC code: MMs02749970

Type: Neutral
Formula: C21H26N2O2S
SMILES:   S=C(Nc1cc(OC)cc(OC)c1)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C21H26N2O2S/c1-24-19-13-18(14-20(15-19)25-2)22-21(26)23-10-8-17(9-11-23)12-16-6-4-3-5-7-16/h3-7,13-15,17H,8-12H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -5.64807  SlogP: 4.35527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425376  Sterimol/B1: 2.41011  Sterimol/B2: 3.14543  Sterimol/B3: 4.24687
  Sterimol/B4: 7.0951  Sterimol/L: 18.5806 
 
 Surface and Volume Properties
  Accessible surface: 657.112  Positive charged surface: 462.142  Negative charged surface: 194.97  Volume: 367.375
  Hydrophobic surface: 576.843  Hydrophilic surface: 80.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.