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ENAMINE-ZINC03283277

 MMsINC code: MMs01349192
Type: Neutral
Formula: C27H28N2O5S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)NC(CCc1ccccc1)C)=
O
InChI:   InChI=1/C27H28N2O5S/c1-20(14-15-21-8-3-2-4-9-21)28-26(30)19-34-27(31)23-11-7-12-24(18-23)35(32,33)29-17-16-22-10-5-6-13-25(22)29/h2-13,18,20H,14-17,19H2,1H3,(H,28,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.596 g/mol  logS: -6.21882  SlogP: 3.73224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437509  Sterimol/B1: 2.24961  Sterimol/B2: 2.33798  Sterimol/B3: 6.74029
  Sterimol/B4: 7.23117  Sterimol/L: 24.6961 
 
 Surface and Volume Properties
  Accessible surface: 821.939  Positive charged surface: 477.182  Negative charged surface: 344.757  Volume: 462.5
  Hydrophobic surface: 670.378  Hydrophilic surface: 151.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.