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CHEMBLOCK-ZINC00035081

 MMsINC code: MMs00487169
Type: Neutral
Formula: C18H21NO3S
SMILES:   s1cccc1C1Nc2c(cc(OC)cc2)C(OC(=O)C)C1(C)C
InChI:   InChI=1/C18H21NO3S/c1-11(20)22-17-13-10-12(21-4)7-8-14(13)19-16(18(17,2)3)15-6-5-9-23-15/h5-10,16-17,19H,1-4H3/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=95.8485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.436 g/mol  logS: -3.94953  SlogP: 4.7449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283591  Sterimol/B1: 2.23984  Sterimol/B2: 2.97705  Sterimol/B3: 5.62805
  Sterimol/B4: 8.43575  Sterimol/L: 13.6459 
 
 Surface and Volume Properties
  Accessible surface: 519.316  Positive charged surface: 342.694  Negative charged surface: 176.622  Volume: 314.375
  Hydrophobic surface: 434.293  Hydrophilic surface: 85.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.