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PUBCHEM-ZINC04788557

 MMsINC code: MMs03171452
Type: Neutral
Formula: C25H27N3OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(/C/1=N\Cc1ccccc1)C1CCCCC
1
InChI:   InChI=1/C25H27N3OS2/c1-2-27-20-15-9-10-16-21(20)30-24(27)22-23(29)28(19-13-7-4-8-14-19)25(31-22)26-17-18-11-5-3-6-12-18/h3,5-6,9-12,15-16,19H,2,4,7-8,13-14,17H2,1H3/b24-22+,26-25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.643 g/mol  logS: -7.29558  SlogP: 6.5184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100429  Sterimol/B1: 1.969  Sterimol/B2: 4.39947  Sterimol/B3: 6.12219
  Sterimol/B4: 8.91529  Sterimol/L: 17.9462 
 
 Surface and Volume Properties
  Accessible surface: 726.829  Positive charged surface: 465.941  Negative charged surface: 260.889  Volume: 432.375
  Hydrophobic surface: 623.379  Hydrophilic surface: 103.45
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.