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ENAMINE-ZINC03192816

 MMsINC code: MMs01301876
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)=108.609 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: 0.0541302  Sterimol/B1: 2.26121  Sterimol/B2: 3.41994  Sterimol/B3: 5.20861
  Sterimol/B4: 7.89621  Sterimol/L: 18.7274 
 
 Surface and Volume Properties
  Accessible surface: 615.358  Positive charged surface: 335.742  Negative charged surface: 279.616  Volume: 341.125
  Hydrophobic surface: 430.09  Hydrophilic surface: 185.268
 
 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.