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ASINEX-ZINC00902799

 MMsINC code: MMs00213220
Type: Neutral
Formula: C19H20N4OS2
SMILES:   s1nc(c2ncnc(SCC(=O)N3CC(CCC3)C)c12)-c1ccccc1
InChI:   InChI=1/C19H20N4OS2/c1-13-6-5-9-23(10-13)15(24)11-25-19-18-17(20-12-21-19)16(22-26-18)14-7-3-2-4-8-14/h2-4,7-8,12-13H,5-6,9-11H2,1H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=60.5128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.528 g/mol  logS: -5.55501  SlogP: 4.1039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186063  Sterimol/B1: 2.84148  Sterimol/B2: 3.40844  Sterimol/B3: 4.09896
  Sterimol/B4: 5.16288  Sterimol/L: 20.7982 
 
 Surface and Volume Properties
  Accessible surface: 651.517  Positive charged surface: 454.18  Negative charged surface: 197.338  Volume: 354.75
  Hydrophobic surface: 487.759  Hydrophilic surface: 163.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.