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PUBCHEM-ZINC06424917

 MMsINC code: MMs03724536
Type: Neutral
Formula: C21H22N2O3S
SMILES:   S\1\C(=C\c2cc(C)c(O)c(c2)C)\C(=O)N(CCOC)/C/1=N\c1ccccc1
InChI:   InChI=1/C21H22N2O3S/c1-14-11-16(12-15(2)19(14)24)13-18-20(25)23(9-10-26-3)21(27-18)22-17-7-5-4-6-8-17/h4-8,11-13,24H,9-10H2,1-3H3/b18-13+,22-21-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.00493  SlogP: 4.25944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687966  Sterimol/B1: 2.28412  Sterimol/B2: 3.29043  Sterimol/B3: 4.59283
  Sterimol/B4: 8.59864  Sterimol/L: 17.1167 
 
 Surface and Volume Properties
  Accessible surface: 660.966  Positive charged surface: 445.651  Negative charged surface: 215.315  Volume: 369
  Hydrophobic surface: 576.101  Hydrophilic surface: 84.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.