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ENAMINE-ZINC03281580

 MMsINC code: MMs01348226
Type: Neutral
Formula: C26H29N3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1ccc(N(C(C)C)c2ccccc2)cc
1
InChI:   InChI=1/C26H29N3O4S/c1-20(2)29(23-6-4-3-5-7-23)24-12-10-22(11-13-24)27-26(30)21-8-14-25(15-9-21)34(31,32)28-16-18-33-19-17-28/h3-15,20H,16-19H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.601 g/mol  logS: -5.9656  SlogP: 4.5063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411695  Sterimol/B1: 2.55581  Sterimol/B2: 2.81796  Sterimol/B3: 5.63147
  Sterimol/B4: 8.08445  Sterimol/L: 22.0273 
 
 Surface and Volume Properties
  Accessible surface: 768.038  Positive charged surface: 478.499  Negative charged surface: 289.539  Volume: 452.5
  Hydrophobic surface: 626.94  Hydrophilic surface: 141.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.