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ENAMINE-ZINC02665037

 MMsINC code: MMs01284694
Type: Neutral
Formula: C27H33N3O4S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1C)C(=O)NCC(N(C)C)c1ccc(OC)c
c1
InChI:   InChI=1/C27H33N3O4S/c1-6-30(23-10-8-7-9-11-23)35(32,33)26-18-22(13-12-20(26)2)27(31)28-19-25(29(3)4)21-14-16-24(34-5)17-15-21/h7-18,25H,6,19H2,1-5H3,(H,28,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.644 g/mol  logS: -5.47228  SlogP: 4.34702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870928  Sterimol/B1: 2.55364  Sterimol/B2: 5.75336  Sterimol/B3: 7.00209
  Sterimol/B4: 7.36683  Sterimol/L: 18.6843 
 
 Surface and Volume Properties
  Accessible surface: 791.4  Positive charged surface: 531.478  Negative charged surface: 259.922  Volume: 479.75
  Hydrophobic surface: 690.671  Hydrophilic surface: 100.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01284695
ENAMINE-ZINC02665037