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IFLAB-ZINC02715850

 MMsINC code: MMs02000634
Type: Neutral
Formula: C24H28N2O4S
SMILES:   S(=O)(=O)(c1cnc2c(cc(OC)c(OC)c2)c1N1CC(CCC1)C)c1ccc(cc1)C
InChI:   InChI=1/C24H28N2O4S/c1-16-7-9-18(10-8-16)31(27,28)23-14-25-20-13-22(30-4)21(29-3)12-19(20)24(23)26-11-5-6-17(2)15-26/h7-10,12-14,17H,5-6,11,15H2,1-4H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=187.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.564 g/mol  logS: -5.39598  SlogP: 4.62952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195884  Sterimol/B1: 2.32507  Sterimol/B2: 4.50623  Sterimol/B3: 6.54541
  Sterimol/B4: 7.08689  Sterimol/L: 16.8285 
 
 Surface and Volume Properties
  Accessible surface: 643.154  Positive charged surface: 440.876  Negative charged surface: 199.205  Volume: 411.25
  Hydrophobic surface: 530.703  Hydrophilic surface: 112.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.