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ENAMINE-ZINC05101478

 MMsINC code: MMs01585443
Type: Neutral
Formula: C11H16N2O3S3
SMILES:   s1cc(nc1SCC(=O)N(C)C1CCS(=O)(=O)C1)C
InChI:   InChI=1/C11H16N2O3S3/c1-8-5-17-11(12-8)18-6-10(14)13(2)9-3-4-19(15,16)7-9/h5,9H,3-4,6-7H2,1-2H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=46.1491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.458 g/mol  logS: -2.7194  SlogP: 1.18912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429098  Sterimol/B1: 3.1527  Sterimol/B2: 3.53273  Sterimol/B3: 3.62116
  Sterimol/B4: 4.03258  Sterimol/L: 17.3104 
 
 Surface and Volume Properties
  Accessible surface: 531.597  Positive charged surface: 280.075  Negative charged surface: 251.521  Volume: 268.625
  Hydrophobic surface: 360.975  Hydrophilic surface: 170.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.