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ENAMINE-ZINC03246816

 MMsINC code: MMs01328269
Type: Neutral
Formula: C25H30N2O5S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OCC(=O)N1CC(CC(C1)C)C
)=O
InChI:   InChI=1/C25H30N2O5S/c1-17-11-18(2)15-26(14-17)24(28)16-32-25(29)21-8-6-9-22(13-21)33(30,31)27-19(3)12-20-7-4-5-10-23(20)27/h4-10,13,17-19H,11-12,14-16H2,1-3H3/t17-,18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=104.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.59 g/mol  logS: -5.23938  SlogP: 3.48777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437852  Sterimol/B1: 2.43639  Sterimol/B2: 3.50422  Sterimol/B3: 5.16241
  Sterimol/B4: 8.43423  Sterimol/L: 20.7559 
 
 Surface and Volume Properties
  Accessible surface: 751.004  Positive charged surface: 468.202  Negative charged surface: 282.801  Volume: 440.5
  Hydrophobic surface: 580.512  Hydrophilic surface: 170.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.