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CHEMDIV-ZINC03047904

 MMsINC code: MMs00907960
Type: Neutral
Formula: C25H30N2O4S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2c(oc(C(=O)Nc3cc(C)c(cc3)C)c2C)
cc1
InChI:   InChI=1/C25H30N2O4S/c1-15-10-16(2)14-27(13-15)32(29,30)21-8-9-23-22(12-21)19(5)24(31-23)25(28)26-20-7-6-17(3)18(4)11-20/h6-9,11-12,15-16H,10,13-14H2,1-5H3,(H,26,28)/t15-,16+

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Potential Energy
Epot(MMFF94)=82.1231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.591 g/mol  logS: -7.13268  SlogP: 5.27696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391049  Sterimol/B1: 2.67924  Sterimol/B2: 4.92641  Sterimol/B3: 5.22142
  Sterimol/B4: 5.50618  Sterimol/L: 22.095 
 
 Surface and Volume Properties
  Accessible surface: 760.893  Positive charged surface: 476.609  Negative charged surface: 278.457  Volume: 435.75
  Hydrophobic surface: 622.301  Hydrophilic surface: 138.592
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.