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IFLAB-ZINC04088524

 MMsINC code: MMs02015662
Type: Neutral
Formula: C21H13N3OS2
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3cc4scnc4cc3)ccc1)cccc2
InChI:   InChI=1/C21H13N3OS2/c25-20(13-8-9-16-19(11-13)26-12-22-16)23-15-5-3-4-14(10-15)21-24-17-6-1-2-7-18(17)27-21/h1-12H,(H,23,25)

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Potential Energy
Epot(MMFF94)=93.6536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.487 g/mol  logS: -7.41075  SlogP: 5.8253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100604  Sterimol/B1: 2.80153  Sterimol/B2: 3.15202  Sterimol/B3: 3.925
  Sterimol/B4: 7.70842  Sterimol/L: 19.7492 
 
 Surface and Volume Properties
  Accessible surface: 629.237  Positive charged surface: 321.303  Negative charged surface: 307.934  Volume: 344.375
  Hydrophobic surface: 512.483  Hydrophilic surface: 116.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.