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PUBCHEM-ZINC01801537

 MMsINC code: MMs02821143
Type: Neutral
Formula: C26H25N3O2S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C)\C(=O)N=C1N1CCN(CC1)c1cc(ccc1)
C
InChI:   InChI=1/C26H25N3O2S/c1-18-6-8-20(9-7-18)23-11-10-22(31-23)17-24-25(30)27-26(32-24)29-14-12-28(13-15-29)21-5-3-4-19(2)16-21/h3-11,16-17H,12-15H2,1-2H3/b24-17+

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Potential Energy
Epot(MMFF94)=167.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.571 g/mol  logS: -8.04462  SlogP: 5.35594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201155  Sterimol/B1: 2.10373  Sterimol/B2: 3.5094  Sterimol/B3: 3.8992
  Sterimol/B4: 9.32974  Sterimol/L: 22.7627 
 
 Surface and Volume Properties
  Accessible surface: 746.454  Positive charged surface: 460.914  Negative charged surface: 285.54  Volume: 429.75
  Hydrophobic surface: 641.145  Hydrophilic surface: 105.309
 
 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.