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OTAVA-ZINC01935667

 MMsINC code: MMs02569919
Type: Neutral
Formula: C19H20N2O2S2
SMILES:   s1c2ncnc(SC(C(OCCCC)=O)C)c2cc1-c1ccccc1
InChI:   InChI=1/C19H20N2O2S2/c1-3-4-10-23-19(22)13(2)24-17-15-11-16(14-8-6-5-7-9-14)25-18(15)21-12-20-17/h5-9,11-13H,3-4,10H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=64.9973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -8.06009  SlogP: 5.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174856  Sterimol/B1: 2.53552  Sterimol/B2: 4.32355  Sterimol/B3: 4.41524
  Sterimol/B4: 7.31047  Sterimol/L: 21.3804 
 
 Surface and Volume Properties
  Accessible surface: 659.285  Positive charged surface: 385.354  Negative charged surface: 268.411  Volume: 350.875
  Hydrophobic surface: 496.091  Hydrophilic surface: 163.194
 
 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.