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ASINEX-ZINC01354914

 MMsINC code: MMs00243916
Type: Neutral
Formula: C18H21N3O2S
SMILES:   S(CC(=O)NC(CC)C)c1nc2cc(OCC)ccc2cc1C#N
InChI:   InChI=1/C18H21N3O2S/c1-4-12(3)20-17(22)11-24-18-14(10-19)8-13-6-7-15(23-5-2)9-16(13)21-18/h6-9,12H,4-5,11H2,1-3H3,(H,20,22)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -5.06336  SlogP: 3.51198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037638  Sterimol/B1: 2.07657  Sterimol/B2: 3.56086  Sterimol/B3: 5.52579
  Sterimol/B4: 9.76295  Sterimol/L: 17.4441 
 
 Surface and Volume Properties
  Accessible surface: 641.815  Positive charged surface: 404.082  Negative charged surface: 232.606  Volume: 335.25
  Hydrophobic surface: 417.088  Hydrophilic surface: 224.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.