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PUBCHEM-ZINC01127748

 MMsINC code: MMs02775717
Type: Neutral
Formula: C24H28N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1CC)c1ccc(NC(=O)c2oc3c(cc(cc3)C)c2C)cc1
InChI:   InChI=1/C24H28N2O4S/c1-4-19-7-5-6-14-26(19)31(28,29)20-11-9-18(10-12-20)25-24(27)23-17(3)21-15-16(2)8-13-22(21)30-23/h8-13,15,19H,4-7,14H2,1-3H3,(H,25,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=107.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.564 g/mol  logS: -6.7842  SlogP: 5.25514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580152  Sterimol/B1: 1.993  Sterimol/B2: 3.77936  Sterimol/B3: 5.5732
  Sterimol/B4: 7.75818  Sterimol/L: 20.0188 
 
 Surface and Volume Properties
  Accessible surface: 701.817  Positive charged surface: 442.216  Negative charged surface: 253.633  Volume: 412.75
  Hydrophobic surface: 586.419  Hydrophilic surface: 115.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.