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IBS-ZINC06758973

 MMsINC code: MMs01969069
Type: Neutral
Formula: C16H16N4OS4
SMILES:   s1ccnc1NC(=O)CSc1nc(SC)nc2c1sc1CCCCc12
InChI:   InChI=1/C16H16N4OS4/c1-22-16-19-12-9-4-2-3-5-10(9)25-13(12)14(20-16)24-8-11(21)18-15-17-6-7-23-15/h6-7H,2-5,8H2,1H3,(H,17,18,21)

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Potential Energy
Epot(MMFF94)=36.1719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.595 g/mol  logS: -7.26938  SlogP: 4.47924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108686  Sterimol/B1: 2.50687  Sterimol/B2: 2.8982  Sterimol/B3: 3.01296
  Sterimol/B4: 8.56261  Sterimol/L: 19.6504 
 
 Surface and Volume Properties
  Accessible surface: 632.562  Positive charged surface: 371.415  Negative charged surface: 261.147  Volume: 347.75
  Hydrophobic surface: 443.634  Hydrophilic surface: 188.928
 
 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.