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OTAVA-ZINC05486412

 MMsINC code: MMs02598652
Type: Neutral
Formula: C17H14Cl2N4OS
SMILES:   Clc1cc(Cl)ccc1CSc1nnc(n1\N=C\c1cc(O)ccc1)C
InChI:   InChI=1/C17H14Cl2N4OS/c1-11-21-22-17(25-10-13-5-6-14(18)8-16(13)19)23(11)20-9-12-3-2-4-15(24)7-12/h2-9,24H,10H2,1H3/b20-9+

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Potential Energy
Epot(MMFF94)=77.1763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.298 g/mol  logS: -6.37449  SlogP: 5.03982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094514  Sterimol/B1: 2.5317  Sterimol/B2: 3.61074  Sterimol/B3: 4.56412
  Sterimol/B4: 9.47682  Sterimol/L: 16.7187 
 
 Surface and Volume Properties
  Accessible surface: 648.184  Positive charged surface: 294.745  Negative charged surface: 353.439  Volume: 339
  Hydrophobic surface: 514.248  Hydrophilic surface: 133.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.