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ASINEX-ZINC04134859

 MMsINC code: MMs00309654
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CN2CCOCC2)cc1)C
InChI:   InChI=1/C20H21N3O2S/c1-14-2-7-17-18(12-14)26-20(22-17)15-3-5-16(6-4-15)21-19(24)13-23-8-10-25-11-9-23/h2-7,12H,8-11,13H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.62103  SlogP: 3.54242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227447  Sterimol/B1: 3.51858  Sterimol/B2: 3.56621  Sterimol/B3: 3.6478
  Sterimol/B4: 5.37029  Sterimol/L: 21.4482 
 
 Surface and Volume Properties
  Accessible surface: 643.527  Positive charged surface: 431.579  Negative charged surface: 211.948  Volume: 349.25
  Hydrophobic surface: 566.883  Hydrophilic surface: 76.644
 
 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


MMs00309655
ASINEX-ZINC04134859