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PUBCHEM-ZINC06273699

 MMsINC code: MMs03652464
Type: Neutral
Formula: C16H23NO3S2
SMILES:   S1CC(N(C(=O)c2sccc2)C1C(C)C)C(OCCCC)=O
InChI:   InChI=1/C16H23NO3S2/c1-4-5-8-20-16(19)12-10-22-15(11(2)3)17(12)14(18)13-7-6-9-21-13/h6-7,9,11-12,15H,4-5,8,10H2,1-3H3/t12-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=112.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.496 g/mol  logS: -4.43626  SlogP: 3.6311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110949  Sterimol/B1: 3.34962  Sterimol/B2: 3.72786  Sterimol/B3: 4.78705
  Sterimol/B4: 7.89976  Sterimol/L: 15.6914 
 
 Surface and Volume Properties
  Accessible surface: 567.163  Positive charged surface: 375.625  Negative charged surface: 191.538  Volume: 317.25
  Hydrophobic surface: 447.408  Hydrophilic surface: 119.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.