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ENAMINE-ZINC03614721

 MMsINC code: MMs01524926
Type: Neutral
Formula: C28H32N2O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCc1ccccc1OC)cccc2)c1c(C)c(cc(C)c1C
)C
InChI:   InChI=1/C28H32N2O4S/c1-18-14-19(2)21(4)27(20(18)3)35(32,33)30-17-24-12-7-6-10-22(24)15-25(30)28(31)29-16-23-11-8-9-13-26(23)34-5/h6-14,25H,15-17H2,1-5H3,(H,29,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.64 g/mol  logS: -6.50984  SlogP: 4.89365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208939  Sterimol/B1: 2.47198  Sterimol/B2: 3.01561  Sterimol/B3: 6.69921
  Sterimol/B4: 9.67993  Sterimol/L: 16.7001 
 
 Surface and Volume Properties
  Accessible surface: 695.612  Positive charged surface: 435.23  Negative charged surface: 260.382  Volume: 467.625
  Hydrophobic surface: 633.382  Hydrophilic surface: 62.23
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.