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IBS-ZINC05249863

 MMsINC code: MMs01934996
Type: Neutral
Formula: C17H13N3OS2
SMILES:   s1c2c(nc1SC1C(Nc3c(N=C1O)cccc3)=C)cccc2
InChI:   InChI=1/C17H13N3OS2/c1-10-15(16(21)19-12-7-3-2-6-11(12)18-10)23-17-20-13-8-4-5-9-14(13)22-17/h2-9,15,18H,1H2,(H,19,21)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=106.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.443 g/mol  logS: -6.11468  SlogP: 4.9844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0860954  Sterimol/B1: 2.097  Sterimol/B2: 4.75405  Sterimol/B3: 5.04988
  Sterimol/B4: 6.26488  Sterimol/L: 16.6722 
 
 Surface and Volume Properties
  Accessible surface: 546.473  Positive charged surface: 291.541  Negative charged surface: 254.931  Volume: 299.375
  Hydrophobic surface: 383.058  Hydrophilic surface: 163.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.