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PUBCHEM-ZINC00950647

 MMsINC code: MMs02744138
Type: Neutral
Formula: C26H25N3O2S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C)\C(=O)N=C1N1CCN(CC1)c1ccc(cc1)
C
InChI:   InChI=1/C26H25N3O2S/c1-18-3-7-20(8-4-18)23-12-11-22(31-23)17-24-25(30)27-26(32-24)29-15-13-28(14-16-29)21-9-5-19(2)6-10-21/h3-12,17H,13-16H2,1-2H3/b24-17+

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Potential Energy
Epot(MMFF94)=167.685 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: 0.0249851  Sterimol/B1: 2.09538  Sterimol/B2: 3.6089  Sterimol/B3: 4.17216
  Sterimol/B4: 9.40751  Sterimol/L: 22.9326 
 
 Surface and Volume Properties
  Accessible surface: 743.989  Positive charged surface: 460.336  Negative charged surface: 283.653  Volume: 430.75
  Hydrophobic surface: 638.679  Hydrophilic surface: 105.31
 
 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.