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PUBCHEM-ZINC06633765

 MMsINC code: MMs03830626
Type: Neutral
Formula: C23H27N3OS
SMILES:   S1C(Cc2ccc(cc2)C(C)C)C(=O)N=C1N\N=C/c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H27N3OS/c1-15(2)19-9-5-17(6-10-19)13-21-22(27)25-23(28-21)26-24-14-18-7-11-20(12-8-18)16(3)4/h5-12,14-16,21H,13H2,1-4H3,(H,25,26,27)/b24-14-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.555 g/mol  logS: -8.2871  SlogP: 5.09757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371014  Sterimol/B1: 2.56151  Sterimol/B2: 2.90101  Sterimol/B3: 4.70996
  Sterimol/B4: 9.84889  Sterimol/L: 17.8748 
 
 Surface and Volume Properties
  Accessible surface: 715.803  Positive charged surface: 446.029  Negative charged surface: 269.775  Volume: 397.75
  Hydrophobic surface: 493.707  Hydrophilic surface: 222.096
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.