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PUBCHEM-ZINC06168761

 MMsINC code: MMs03577220
Type: Neutral
Formula: C22H25N3OS
SMILES:   S1C(Cc2ccc(cc2)CC)C(=O)N=C1N\N=C\c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H25N3OS/c1-4-16-5-7-17(8-6-16)13-20-21(26)24-22(27-20)25-23-14-18-9-11-19(12-10-18)15(2)3/h5-12,14-15,20H,4,13H2,1-3H3,(H,24,25,26)/b23-14+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -7.77188  SlogP: 4.53654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186263  Sterimol/B1: 3.06329  Sterimol/B2: 3.98658  Sterimol/B3: 4.14078
  Sterimol/B4: 5.59311  Sterimol/L: 23.2843 
 
 Surface and Volume Properties
  Accessible surface: 705.179  Positive charged surface: 438.43  Negative charged surface: 266.749  Volume: 384
  Hydrophobic surface: 497.116  Hydrophilic surface: 208.063
 
 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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Ions/Tautomers related molecules: no related molecules available.