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ASINEX-ZINC00413917

 MMsINC code: MMs00130309
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1c(nnc1NC(=O)Cc1ccccc1)COc1cc(ccc1)C
InChI:   InChI=1/C18H17N3O2S/c1-13-6-5-9-15(10-13)23-12-17-20-21-18(24-17)19-16(22)11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,19,21,22)

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Potential Energy
Epot(MMFF94)=80.6189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -5.47857  SlogP: 3.87309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032666  Sterimol/B1: 2.24411  Sterimol/B2: 3.56955  Sterimol/B3: 3.80046
  Sterimol/B4: 5.93459  Sterimol/L: 20.0743 
 
 Surface and Volume Properties
  Accessible surface: 628.681  Positive charged surface: 346.429  Negative charged surface: 282.251  Volume: 317.875
  Hydrophobic surface: 525.233  Hydrophilic surface: 103.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.