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ASINEX-ZINC00878225

 MMsINC code: MMs00204742
Type: Neutral
Formula: C16H16N4OS3
SMILES:   s1c(cnc1NC(=O)CSc1ncnc2sc3CCCCc3c12)C
InChI:   InChI=1/C16H16N4OS3/c1-9-6-17-16(23-9)20-12(21)7-22-14-13-10-4-2-3-5-11(10)24-15(13)19-8-18-14/h6,8H,2-5,7H2,1H3,(H,17,20,21)

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Potential Energy
Epot(MMFF94)=60.2593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.529 g/mol  logS: -6.75533  SlogP: 4.06576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121023  Sterimol/B1: 2.93312  Sterimol/B2: 2.9869  Sterimol/B3: 3.84469
  Sterimol/B4: 7.4668  Sterimol/L: 18.5667 
 
 Surface and Volume Properties
  Accessible surface: 603.245  Positive charged surface: 394.702  Negative charged surface: 203.008  Volume: 328.125
  Hydrophobic surface: 449.023  Hydrophilic surface: 154.222
 
 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.