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IBS-ZINC00192623

 MMsINC code: MMs01731950
Type: Neutral
Formula: C15H12N4O2S
SMILES:   S=C(Nc1cc(O)ccc1)N\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C15H12N4O2S/c20-10-5-3-4-9(8-10)16-15(22)19-18-13-11-6-1-2-7-12(11)17-14(13)21/h1-8,20H,(H2,16,19,22)(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.353 g/mol  logS: -4.75818  SlogP: 2.035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012614  Sterimol/B1: 2.5798  Sterimol/B2: 2.99771  Sterimol/B3: 3.02808
  Sterimol/B4: 7.16281  Sterimol/L: 16.4775 
 
 Surface and Volume Properties
  Accessible surface: 533.395  Positive charged surface: 277.169  Negative charged surface: 256.225  Volume: 273.875
  Hydrophobic surface: 297.64  Hydrophilic surface: 235.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.