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CHEMDIV-ZINC06758182

 MMsINC code: MMs01016645
Type: Neutral
Formula: C17H16N2O3S2
SMILES:   s1cccc1CN1C(=O)c2c(N=C1SCC(OCC)=O)cccc2
InChI:   InChI=1/C17H16N2O3S2/c1-2-22-15(20)11-24-17-18-14-8-4-3-7-13(14)16(21)19(17)10-12-6-5-9-23-12/h3-9H,2,10-11H2,1H3

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Potential Energy
Epot(MMFF94)=38.8738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -5.44325  SlogP: 3.9543  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0645117  Sterimol/B1: 3.39835  Sterimol/B2: 4.06001  Sterimol/B3: 6.1749
  Sterimol/B4: 7.09596  Sterimol/L: 15.7895 
 
 Surface and Volume Properties
  Accessible surface: 597.81  Positive charged surface: 351.389  Negative charged surface: 246.421  Volume: 320.625
  Hydrophobic surface: 477.014  Hydrophilic surface: 120.796
 
 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.