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OTAVA-ZINC01935660

 MMsINC code: MMs02569914
Type: Neutral
Formula: C19H20N2O2S2
SMILES:   s1c2ncnc(SCC(OCCCCC)=O)c2cc1-c1ccccc1
InChI:   InChI=1/C19H20N2O2S2/c1-2-3-7-10-23-17(22)12-24-18-15-11-16(14-8-5-4-6-9-14)25-19(15)21-13-20-18/h4-6,8-9,11,13H,2-3,7,10,12H2,1H3

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Potential Energy
Epot(MMFF94)=55.7314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -8.2481  SlogP: 5.1838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00583913  Sterimol/B1: 2.37647  Sterimol/B2: 2.37651  Sterimol/B3: 4.11463
  Sterimol/B4: 7.81005  Sterimol/L: 22.8282 
 
 Surface and Volume Properties
  Accessible surface: 677.812  Positive charged surface: 412.594  Negative charged surface: 259.261  Volume: 351.25
  Hydrophobic surface: 511.069  Hydrophilic surface: 166.743
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.