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OTAVA-ZINC05414090

 MMsINC code: MMs02596872
Type: Neutral
Formula: C17H16N2O2S2
SMILES:   s1c2ncnc(SCC(OCCC)=O)c2cc1-c1ccccc1
InChI:   InChI=1/C17H16N2O2S2/c1-2-8-21-15(20)10-22-16-13-9-14(12-6-4-3-5-7-12)23-17(13)19-11-18-16/h3-7,9,11H,2,8,10H2,1H3

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Potential Energy
Epot(MMFF94)=55.7217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -7.21766  SlogP: 4.4036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00592991  Sterimol/B1: 2.37551  Sterimol/B2: 2.37666  Sterimol/B3: 3.75392
  Sterimol/B4: 7.86516  Sterimol/L: 20.3772 
 
 Surface and Volume Properties
  Accessible surface: 613.408  Positive charged surface: 357.277  Negative charged surface: 250.174  Volume: 317.875
  Hydrophobic surface: 448.653  Hydrophilic surface: 164.755
 
 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.