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CHEMDIV-ZINC02912053

 MMsINC code: MMs00889576
Type: Neutral
Formula: C27H31N3O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1N1CCOCC1)C(=O)NCc1ccc(cc1)CC)c1ccc(OC)cc
1
InChI:   InChI=1/C27H31N3O5S/c1-3-20-4-6-21(7-5-20)19-28-27(31)22-8-13-26(30-14-16-35-17-15-30)25(18-22)29-36(32,33)24-11-9-23(34-2)10-12-24/h4-13,18,29H,3,14-17,19H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.627 g/mol  logS: -6.21916  SlogP: 4.09137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109312  Sterimol/B1: 3.80426  Sterimol/B2: 6.13408  Sterimol/B3: 7.07728
  Sterimol/B4: 7.50253  Sterimol/L: 19.2828 
 
 Surface and Volume Properties
  Accessible surface: 811.594  Positive charged surface: 541.816  Negative charged surface: 269.778  Volume: 477.5
  Hydrophobic surface: 638.052  Hydrophilic surface: 173.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.