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ENAMINE-ZINC03371357

 MMsINC code: MMs01402056
Type: Neutral
Formula: C27H34N2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(OC(C(=O)N1CCCC1)C)=O)cccc2)c1c(C)c(cc(
C)c1C)C
InChI:   InChI=1/C27H34N2O5S/c1-17-14-18(2)20(4)25(19(17)3)35(32,33)29-16-23-11-7-6-10-22(23)15-24(29)27(31)34-21(5)26(30)28-12-8-9-13-28/h6-7,10-11,14,21,24H,8-9,12-13,15-16H2,1-5H3/t21-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.644 g/mol  logS: -5.87333  SlogP: 3.85635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172404  Sterimol/B1: 1.969  Sterimol/B2: 3.89404  Sterimol/B3: 7.73761
  Sterimol/B4: 8.34891  Sterimol/L: 17.5519 
 
 Surface and Volume Properties
  Accessible surface: 745.64  Positive charged surface: 487.077  Negative charged surface: 258.563  Volume: 470
  Hydrophobic surface: 666.785  Hydrophilic surface: 78.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.