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IBS-ZINC00541029

 MMsINC code: MMs01750904
Type: Neutral
Formula: C18H22N4OS
SMILES:   s1c2c(ncnc2NCC(O)C)c2c3c(CCC3)c(nc12)C(C)C
InChI:   InChI=1/C18H22N4OS/c1-9(2)14-12-6-4-5-11(12)13-15-16(24-18(13)22-14)17(21-8-20-15)19-7-10(3)23/h8-10,23H,4-7H2,1-3H3,(H,19,20,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=60.8645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.467 g/mol  logS: -5.1069  SlogP: 3.64424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331442  Sterimol/B1: 2.15256  Sterimol/B2: 2.37431  Sterimol/B3: 4.87487
  Sterimol/B4: 7.9107  Sterimol/L: 16.6659 
 
 Surface and Volume Properties
  Accessible surface: 609.303  Positive charged surface: 439.308  Negative charged surface: 164.459  Volume: 330.5
  Hydrophobic surface: 416.818  Hydrophilic surface: 192.485
 
 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.