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IFLAB-ZINC04392294

 MMsINC code: MMs02051291
Type: Neutral
Formula: C10H14N2O3S2
SMILES:   s1cc(nc1NC(=O)CC1CCS(=O)(=O)C1)C
InChI:   InChI=1/C10H14N2O3S2/c1-7-5-16-10(11-7)12-9(13)4-8-2-3-17(14,15)6-8/h5,8H,2-4,6H2,1H3,(H,11,12,13)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=33.3529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.365 g/mol  logS: -1.79176  SlogP: 1.21482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397203  Sterimol/B1: 3.2005  Sterimol/B2: 3.26186  Sterimol/B3: 3.5094
  Sterimol/B4: 4.62322  Sterimol/L: 15.4095 
 
 Surface and Volume Properties
  Accessible surface: 477.926  Positive charged surface: 270.648  Negative charged surface: 207.278  Volume: 229.125
  Hydrophobic surface: 334.659  Hydrophilic surface: 143.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.