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IBS-ZINC05345901

 MMsINC code: MMs01941583
Type: Neutral
Formula: C16H12N4OS
SMILES:   S1c2n(N=C1\C=C\c1occc1)c(nn2)-c1cc(ccc1)C
InChI:   InChI=1/C16H12N4OS/c1-11-4-2-5-12(10-11)15-17-18-16-20(15)19-14(22-16)8-7-13-6-3-9-21-13/h2-10H,1H3/b8-7+

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Potential Energy
Epot(MMFF94)=74.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.365 g/mol  logS: -6.83253  SlogP: 3.82722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00533619  Sterimol/B1: 2.55784  Sterimol/B2: 2.94576  Sterimol/B3: 4.15735
  Sterimol/B4: 5.64551  Sterimol/L: 18.6463 
 
 Surface and Volume Properties
  Accessible surface: 556.24  Positive charged surface: 256.046  Negative charged surface: 300.193  Volume: 283.125
  Hydrophobic surface: 470.431  Hydrophilic surface: 85.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.