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ASINEX-ZINC04735950

 MMsINC code: MMs00367693
Type: Neutral
Formula: C18H20N6O2S2
SMILES:   s1ccnc1NC(=O)C(Sc1nnc(n1C)CC(=O)Nc1ccc(cc1)C)C
InChI:   InChI=1/C18H20N6O2S2/c1-11-4-6-13(7-5-11)20-15(25)10-14-22-23-18(24(14)3)28-12(2)16(26)21-17-19-8-9-27-17/h4-9,12H,10H2,1-3H3,(H,20,25)(H,19,21,26)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=81.5476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.53 g/mol  logS: -5.63274  SlogP: 3.23969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038382  Sterimol/B1: 2.43284  Sterimol/B2: 3.68723  Sterimol/B3: 4.06896
  Sterimol/B4: 7.29259  Sterimol/L: 22.3779 
 
 Surface and Volume Properties
  Accessible surface: 699.386  Positive charged surface: 424.753  Negative charged surface: 274.634  Volume: 371.125
  Hydrophobic surface: 508.61  Hydrophilic surface: 190.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.