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OTAVA-ZINC01889692

 MMsINC code: MMs02564900
Type: Neutral
Formula: C18H16N2S2
SMILES:   S(c1ccc(cc1)C)c1nc(nc(SC)c1)-c1ccccc1
InChI:   InChI=1/C18H16N2S2/c1-13-8-10-15(11-9-13)22-17-12-16(21-2)19-18(20-17)14-6-4-3-5-7-14/h3-12H,1-2H3

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Potential Energy
Epot(MMFF94)=36.5289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.472 g/mol  logS: -7.9365  SlogP: 5.32512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615267  Sterimol/B1: 3.50785  Sterimol/B2: 3.8769  Sterimol/B3: 5.92663
  Sterimol/B4: 6.16317  Sterimol/L: 15.9065 
 
 Surface and Volume Properties
  Accessible surface: 563.03  Positive charged surface: 290.77  Negative charged surface: 266.851  Volume: 313.5
  Hydrophobic surface: 460.609  Hydrophilic surface: 102.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.