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CHEMDIV-ZINC03047921

 MMsINC code: MMs00907968
Type: Neutral
Formula: C29H30N2O5S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2c(oc(C(=O)Nc3ccc(Oc4ccccc4)cc3
)c2C)cc1
InChI:   InChI=1/C29H30N2O5S/c1-19-15-20(2)18-31(17-19)37(33,34)25-13-14-27-26(16-25)21(3)28(36-27)29(32)30-22-9-11-24(12-10-22)35-23-7-5-4-6-8-23/h4-14,16,19-20H,15,17-18H2,1-3H3,(H,30,32)/t19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=112.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.634 g/mol  logS: -7.96755  SlogP: 6.45242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434043  Sterimol/B1: 2.55166  Sterimol/B2: 4.4237  Sterimol/B3: 6.29698
  Sterimol/B4: 6.85803  Sterimol/L: 24.2793 
 
 Surface and Volume Properties
  Accessible surface: 825.924  Positive charged surface: 504.705  Negative charged surface: 315.448  Volume: 485.125
  Hydrophobic surface: 699.315  Hydrophilic surface: 126.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.