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CHEMBLOCK-ZINC03140366

 MMsINC code: MMs00537054
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S=C(NC(=O)c1ccccc1)NC(Cc1cc(OC)c(cc1OC)C)CC
InChI:   InChI=1/C21H26N2O3S/c1-5-17(12-16-13-18(25-3)14(2)11-19(16)26-4)22-21(27)23-20(24)15-9-7-6-8-10-15/h6-11,13,17H,5,12H2,1-4H3,(H2,22,23,24,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -5.61408  SlogP: 3.63779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170076  Sterimol/B1: 2.46933  Sterimol/B2: 3.92162  Sterimol/B3: 4.86616
  Sterimol/B4: 10.197  Sterimol/L: 16.2888 
 
 Surface and Volume Properties
  Accessible surface: 666.009  Positive charged surface: 448.042  Negative charged surface: 217.967  Volume: 378.75
  Hydrophobic surface: 565.877  Hydrophilic surface: 100.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.