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ASINEX-ZINC04520756

 MMsINC code: MMs00348424
Type: Neutral
Formula: C15H18N4O3S
SMILES:   S=C1NN=C(N1CC=C)C(NC(=O)c1ccc(OC)cc1)CO
InChI:   InChI=1/C15H18N4O3S/c1-3-8-19-13(17-18-15(19)23)12(9-20)16-14(21)10-4-6-11(22-2)7-5-10/h3-7,12,20H,1,8-9H2,2H3,(H,16,21)(H,18,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.4 g/mol  logS: -3.57911  SlogP: 0.4755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130341  Sterimol/B1: 3.01758  Sterimol/B2: 4.06643  Sterimol/B3: 5.0884
  Sterimol/B4: 6.03207  Sterimol/L: 16.9627 
 
 Surface and Volume Properties
  Accessible surface: 584.418  Positive charged surface: 351.825  Negative charged surface: 232.593  Volume: 309
  Hydrophobic surface: 325.085  Hydrophilic surface: 259.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.