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ASINEX-ZINC03140339

 MMsINC code: MMs00286689
Type: Neutral
Formula: C22H21NO2S
SMILES:   s1c2c3c(cccc3)c(OCC(O)CNCc3ccccc3)cc2cc1
InChI:   InChI=1/C22H21NO2S/c24-18(14-23-13-16-6-2-1-3-7-16)15-25-21-12-17-10-11-26-22(17)20-9-5-4-8-19(20)21/h1-12,18,23-24H,13-15H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.481 g/mol  logS: -6.14587  SlogP: 4.8504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301804  Sterimol/B1: 3.60993  Sterimol/B2: 3.6438  Sterimol/B3: 5.02342
  Sterimol/B4: 6.50789  Sterimol/L: 19.7546 
 
 Surface and Volume Properties
  Accessible surface: 662.108  Positive charged surface: 367.291  Negative charged surface: 276.387  Volume: 355.5
  Hydrophobic surface: 603.417  Hydrophilic surface: 58.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00286690
ASINEX-ZINC03140339