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CHEMDIV-ZINC06732844

 MMsINC code: MMs01004360
Type: Neutral
Formula: C19H16N2OS2
SMILES:   s1ccc(C)c1C1Oc2c(C3N1N=C(C3)c1sccc1)cccc2
InChI:   InChI=1/C19H16N2OS2/c1-12-8-10-24-18(12)19-21-15(13-5-2-3-6-16(13)22-19)11-14(20-21)17-7-4-9-23-17/h2-10,15,19H,11H2,1H3/t15-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=97.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.482 g/mol  logS: -4.97775  SlogP: 5.55132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151567  Sterimol/B1: 2.21884  Sterimol/B2: 3.10439  Sterimol/B3: 5.73654
  Sterimol/B4: 9.69035  Sterimol/L: 14.2255 
 
 Surface and Volume Properties
  Accessible surface: 579.004  Positive charged surface: 292.459  Negative charged surface: 286.545  Volume: 323.25
  Hydrophobic surface: 562.16  Hydrophilic surface: 16.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.