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ENAMINE-ZINC03411893

 MMsINC code: MMs01426332
Type: Neutral
Formula: C24H31N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)Nc1cc(C)c(cc
1)C
InChI:   InChI=1/C24H31N3O5S/c1-16(2)22(24(29)25-20-9-8-17(3)18(4)14-20)26-23(28)19-6-5-7-21(15-19)33(30,31)27-10-12-32-13-11-27/h5-9,14-16,22H,10-13H2,1-4H3,(H,25,29)(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.594 g/mol  logS: -5.41107  SlogP: 2.71744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649147  Sterimol/B1: 2.53885  Sterimol/B2: 4.96479  Sterimol/B3: 5.23133
  Sterimol/B4: 8.84807  Sterimol/L: 21.2406 
 
 Surface and Volume Properties
  Accessible surface: 761.88  Positive charged surface: 489.553  Negative charged surface: 272.327  Volume: 447.75
  Hydrophobic surface: 605.916  Hydrophilic surface: 155.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.