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IFLAB-ZINC04167309

 MMsINC code: MMs02024694
Type: Neutral
Formula: C12H12N2O2S2
SMILES:   s1nc(nc1SCC(OCC)=O)-c1ccccc1
InChI:   InChI=1/C12H12N2O2S2/c1-2-16-10(15)8-17-12-13-11(14-18-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

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Potential Energy
Epot(MMFF94)=44.9043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.372 g/mol  logS: -5.76553  SlogP: 2.8603  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00612816  Sterimol/B1: 2.37599  Sterimol/B2: 2.37829  Sterimol/B3: 3.33209
  Sterimol/B4: 4.42251  Sterimol/L: 18.9121 
 
 Surface and Volume Properties
  Accessible surface: 510.901  Positive charged surface: 309.898  Negative charged surface: 201.003  Volume: 248.25
  Hydrophobic surface: 367.815  Hydrophilic surface: 143.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.