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IBS-ZINC00520839

 MMsINC code: MMs01744804
Type: Neutral
Formula: C15H14N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(c2cc(ccc2n1)C)C
InChI:   InChI=1/C15H14N4OS2/c1-9-3-4-12-11(7-9)10(2)17-15(18-12)22-8-13(20)19-14-16-5-6-21-14/h3-7H,8H2,1-2H3,(H,16,19,20)

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Potential Energy
Epot(MMFF94)=53.4503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.436 g/mol  logS: -6.01267  SlogP: 3.43394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00571795  Sterimol/B1: 2.37594  Sterimol/B2: 2.51219  Sterimol/B3: 3.00081
  Sterimol/B4: 7.04712  Sterimol/L: 18.717 
 
 Surface and Volume Properties
  Accessible surface: 571.345  Positive charged surface: 327.517  Negative charged surface: 238.518  Volume: 295.25
  Hydrophobic surface: 425.077  Hydrophilic surface: 146.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.