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OTAVA-ZINC01935714

 MMsINC code: MMs02569962
Type: Neutral
Formula: C19H20N2O2S2
SMILES:   s1cc(c2c1ncnc2SC(C(OCCCC)=O)C)-c1ccccc1
InChI:   InChI=1/C19H20N2O2S2/c1-3-4-10-23-19(22)13(2)25-18-16-15(14-8-6-5-7-9-14)11-24-17(16)20-12-21-18/h5-9,11-13H,3-4,10H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=96.0174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -8.09129  SlogP: 5.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424523  Sterimol/B1: 2.7542  Sterimol/B2: 4.28349  Sterimol/B3: 6.02556
  Sterimol/B4: 6.46571  Sterimol/L: 18.2729 
 
 Surface and Volume Properties
  Accessible surface: 632.413  Positive charged surface: 395.645  Negative charged surface: 232.015  Volume: 346.75
  Hydrophobic surface: 495.822  Hydrophilic surface: 136.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.