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ENAMINE-ZINC02652664

 MMsINC code: MMs01276461
Type: Neutral
Formula: C27H26N2O4S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)NCCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H26N2O4S/c30-27(23-13-15-25(16-14-23)34(31,32)29-20-24-12-7-19-33-24)28-18-17-26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-16,19,26,29H,17-18,20H2,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.581 g/mol  logS: -6.56206  SlogP: 4.9765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116634  Sterimol/B1: 2.63855  Sterimol/B2: 3.0321  Sterimol/B3: 7.49756
  Sterimol/B4: 8.71239  Sterimol/L: 21.0068 
 
 Surface and Volume Properties
  Accessible surface: 804.567  Positive charged surface: 420.172  Negative charged surface: 384.394  Volume: 449.5
  Hydrophobic surface: 659.26  Hydrophilic surface: 145.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.