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PUBCHEM-ZINC05586490

 MMsINC code: MMs03314659
Type: Neutral
Formula: C21H19NO2S
SMILES:   S1(OC(c2c1cc(N(C)C)cc2)(c1ccccc1)c1ccccc1)=O
InChI:   InChI=1/C21H19NO2S/c1-22(2)18-13-14-19-20(15-18)25(23)24-21(19,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15H,1-2H3/t25-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.454 g/mol  logS: -5.51522  SlogP: 4.4088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207689  Sterimol/B1: 2.90854  Sterimol/B2: 5.04344  Sterimol/B3: 6.06909
  Sterimol/B4: 6.55955  Sterimol/L: 13.2719 
 
 Surface and Volume Properties
  Accessible surface: 571.279  Positive charged surface: 377.864  Negative charged surface: 193.415  Volume: 331.375
  Hydrophobic surface: 516.172  Hydrophilic surface: 55.107
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.