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APOLLO-ZINC04241875

 MMsINC code: MMs00056999
Type: Neutral
Formula: C15H22N2O4S
SMILES:   s1cccc1C(N1CCN(CC1)C(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C15H22N2O4S/c1-15(2,3)21-14(20)17-8-6-16(7-9-17)12(13(18)19)11-5-4-10-22-11/h4-5,10,12H,6-9H2,1-3H3,(H,18,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=90.8368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.417 g/mol  logS: -2.33271  SlogP: 2.522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729181  Sterimol/B1: 2.26118  Sterimol/B2: 4.26097  Sterimol/B3: 4.9915
  Sterimol/B4: 5.21464  Sterimol/L: 14.973 
 
 Surface and Volume Properties
  Accessible surface: 563.118  Positive charged surface: 373.553  Negative charged surface: 189.565  Volume: 305.125
  Hydrophobic surface: 412.6  Hydrophilic surface: 150.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.