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PUBCHEM-ZINC02722577

 MMsINC code: MMs02912270
Type: Neutral
Formula: C26H28N4O2S
SMILES:   S=C(Nc1ccc(OC)cc1)N(Cc1ccncc1)CCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C26H28N4O2S/c1-18-23(24-16-22(32-3)8-9-25(24)28-18)12-15-30(17-19-10-13-27-14-11-19)26(33)29-20-4-6-21(31-2)7-5-20/h4-11,13-14,16,28H,12,15,17H2,1-3H3,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.602 g/mol  logS: -5.81896  SlogP: 5.59659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905673  Sterimol/B1: 3.09316  Sterimol/B2: 4.04928  Sterimol/B3: 5.47792
  Sterimol/B4: 10.6638  Sterimol/L: 16.994 
 
 Surface and Volume Properties
  Accessible surface: 752.664  Positive charged surface: 526.072  Negative charged surface: 222.574  Volume: 450.625
  Hydrophobic surface: 643.369  Hydrophilic surface: 109.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.