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ASINEX-ZINC04942824

 MMsINC code: MMs00407143
Type: Neutral
Formula: C20H28N2O3S
SMILES:   s1cccc1COc1ccc(cc1OCC)CNCCN1CCOCC1
InChI:   InChI=1/C20H28N2O3S/c1-2-24-20-14-17(15-21-7-8-22-9-11-23-12-10-22)5-6-19(20)25-16-18-4-3-13-26-18/h3-6,13-14,21H,2,7-12,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.521 g/mol  logS: -3.31729  SlogP: 3.6804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419159  Sterimol/B1: 2.39783  Sterimol/B2: 3.68623  Sterimol/B3: 4.26094
  Sterimol/B4: 8.29194  Sterimol/L: 21.1498 
 
 Surface and Volume Properties
  Accessible surface: 720.24  Positive charged surface: 516.101  Negative charged surface: 204.139  Volume: 375.5
  Hydrophobic surface: 644.796  Hydrophilic surface: 75.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00407144
ASINEX-ZINC04942824