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ENAMINE-ZINC05468704

 MMsINC code: MMs01616709
Type: Neutral
Formula: C18H21NO3S2
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(C(C(C)C)C(OCCC)=O)C1=S
InChI:   InChI=1/C18H21NO3S2/c1-4-10-22-17(21)15(12(2)3)19-16(20)14(24-18(19)23)11-13-8-6-5-7-9-13/h5-9,11-12,15H,4,10H2,1-3H3/b14-11+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=98.2764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -5.90585  SlogP: 3.8656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12824  Sterimol/B1: 2.50404  Sterimol/B2: 3.98855  Sterimol/B3: 5.78601
  Sterimol/B4: 7.57781  Sterimol/L: 16.6866 
 
 Surface and Volume Properties
  Accessible surface: 603.979  Positive charged surface: 333.295  Negative charged surface: 270.684  Volume: 340
  Hydrophobic surface: 419.118  Hydrophilic surface: 184.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.