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PUBCHEM-ZINC00702067

 MMsINC code: MMs02731030
Type: Neutral
Formula: C22H27ClN2OS
SMILES:   Clc1cc2c(Sc3c(CC2N2CCN(CC2)CC(O)CC)cccc3)cc1
InChI:   InChI=1/C22H27ClN2OS/c1-2-18(26)15-24-9-11-25(12-10-24)20-13-16-5-3-4-6-21(16)27-22-8-7-17(23)14-19(20)22/h3-8,14,18,20,26H,2,9-13,15H2,1H3/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.99 g/mol  logS: -5.39292  SlogP: 4.57237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956899  Sterimol/B1: 2.63182  Sterimol/B2: 5.50385  Sterimol/B3: 5.61961
  Sterimol/B4: 7.03596  Sterimol/L: 17.88 
 
 Surface and Volume Properties
  Accessible surface: 660.875  Positive charged surface: 400.332  Negative charged surface: 260.543  Volume: 385.625
  Hydrophobic surface: 571.234  Hydrophilic surface: 89.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02731031
PUBCHEM-ZINC00702067