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MAYBRIDGE-ZINC01047466

 MMsINC code: MMs02156991
Type: Tautomer
Formula: C21H24N2O2S
SMILES:   S(=O)(=O)(C1C(C)=C(N(Cc2cccc(C)c2C)C1=N)C)c1ccccc1
InChI:   InChI=1/C21H24N2O2S/c1-14-9-8-10-18(15(14)2)13-23-17(4)16(3)20(21(23)22)26(24,25)19-11-6-5-7-12-19/h5-12,20,22H,13H2,1-4H3/b22-21+/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -5.25317  SlogP: 4.49911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128128  Sterimol/B1: 2.06665  Sterimol/B2: 2.66886  Sterimol/B3: 4.86051
  Sterimol/B4: 9.3952  Sterimol/L: 14.4781 
 
 Surface and Volume Properties
  Accessible surface: 595.41  Positive charged surface: 336.976  Negative charged surface: 258.434  Volume: 355
  Hydrophobic surface: 530.521  Hydrophilic surface: 64.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02156988
MAYBRIDGE-ZINC01047466