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OTAVA-ZINC01935782

 MMsINC code: MMs02570015
Type: Neutral
Formula: C19H20N2O2S2
SMILES:   s1cc(c2c1ncnc2SC(CC)C(OCC)=O)-c1ccc(cc1)C
InChI:   InChI=1/C19H20N2O2S2/c1-4-15(19(22)23-5-2)25-18-16-14(10-24-17(16)20-11-21-18)13-8-6-12(3)7-9-13/h6-11,15H,4-5H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=92.9795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -8.04999  SlogP: 5.10052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12161  Sterimol/B1: 2.39487  Sterimol/B2: 2.56974  Sterimol/B3: 5.56923
  Sterimol/B4: 10.0125  Sterimol/L: 15.5263 
 
 Surface and Volume Properties
  Accessible surface: 611.239  Positive charged surface: 371.241  Negative charged surface: 235.139  Volume: 347.25
  Hydrophobic surface: 480.209  Hydrophilic surface: 131.03
 
 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.