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ASINEX-ZINC00917471

 MMsINC code: MMs00219290
Type: Neutral
Formula: C18H22N4O3S
SMILES:   S(C(C(=O)Nc1c(cccc1C)C)C)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C18H22N4O3S/c1-5-25-17(24)13-9-20-18(22-15(13)19)26-12(4)16(23)21-14-10(2)7-6-8-11(14)3/h6-9,12H,5H2,1-4H3,(H,21,23)(H2,19,20,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=80.4825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -5.29654  SlogP: 2.97164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264503  Sterimol/B1: 2.29414  Sterimol/B2: 2.6587  Sterimol/B3: 4.51352
  Sterimol/B4: 7.93503  Sterimol/L: 19.9623 
 
 Surface and Volume Properties
  Accessible surface: 655.007  Positive charged surface: 427.75  Negative charged surface: 227.257  Volume: 350
  Hydrophobic surface: 434.688  Hydrophilic surface: 220.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.