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CHEMDIV-ZINC06750829

 MMsINC code: MMs01013642
Type: Neutral
Formula: C20H22N2O3S
SMILES:   s1c(C)c(C)c(C(O)=O)c1-n1cccc1CNCc1ccc(OC)cc1
InChI:   InChI=1/C20H22N2O3S/c1-13-14(2)26-19(18(13)20(23)24)22-10-4-5-16(22)12-21-11-15-6-8-17(25-3)9-7-15/h4-10,21H,11-12H2,1-3H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -3.66594  SlogP: 4.68504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101503  Sterimol/B1: 3.02744  Sterimol/B2: 3.61317  Sterimol/B3: 4.5937
  Sterimol/B4: 8.84797  Sterimol/L: 16.9184 
 
 Surface and Volume Properties
  Accessible surface: 625.352  Positive charged surface: 380.654  Negative charged surface: 244.699  Volume: 353
  Hydrophobic surface: 497.57  Hydrophilic surface: 127.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.