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CHEMSTAR-ZINC04555167

 MMsINC code: MMs01118694
Type: Neutral
Formula: C23H21NO3S
SMILES:   s1c(ccc1C)C(=O)CC1(O)c2c(N(Cc3ccc(cc3)C)C1=O)cccc2
InChI:   InChI=1/C23H21NO3S/c1-15-7-10-17(11-8-15)14-24-19-6-4-3-5-18(19)23(27,22(24)26)13-20(25)21-12-9-16(2)28-21/h3-12,27H,13-14H2,1-2H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=92.5075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.491 g/mol  logS: -5.74389  SlogP: 4.95024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189324  Sterimol/B1: 2.1186  Sterimol/B2: 3.1099  Sterimol/B3: 5.36412
  Sterimol/B4: 10.8865  Sterimol/L: 14.5503 
 
 Surface and Volume Properties
  Accessible surface: 654.6  Positive charged surface: 356.174  Negative charged surface: 298.427  Volume: 371.75
  Hydrophobic surface: 577.9  Hydrophilic surface: 76.7
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.