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ASINEX-ZINC00915816

 MMsINC code: MMs00218339
Type: Neutral
Formula: C18H22N4O3S
SMILES:   S(C(C(=O)Nc1ccc(cc1C)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)21-14-7-6-10(2)8-11(14)3/h6-9,12H,5H2,1-4H3,(H,21,23)(H2,19,20,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=68.7672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -5.60999  SlogP: 2.97164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304417  Sterimol/B1: 2.19471  Sterimol/B2: 3.32645  Sterimol/B3: 4.10872
  Sterimol/B4: 7.85551  Sterimol/L: 20.8362 
 
 Surface and Volume Properties
  Accessible surface: 669.187  Positive charged surface: 439.392  Negative charged surface: 229.796  Volume: 351.5
  Hydrophobic surface: 445.789  Hydrophilic surface: 223.398
 
 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.