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PUBCHEM-ZINC03622863

 MMsINC code: MMs03024827
Type: Neutral
Formula: C19H22ClNOS
SMILES:   Clc1cc2c(Sc3c(CC2OCCCN(C)C)cccc3)cc1
InChI:   InChI=1/C19H22ClNOS/c1-21(2)10-5-11-22-17-12-14-6-3-4-7-18(14)23-19-9-8-15(20)13-16(17)19/h3-4,6-9,13,17H,5,10-12H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.91 g/mol  logS: -5.36416  SlogP: 5.15217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415662  Sterimol/B1: 3.47543  Sterimol/B2: 3.63151  Sterimol/B3: 6.04036
  Sterimol/B4: 6.78982  Sterimol/L: 16.1522 
 
 Surface and Volume Properties
  Accessible surface: 605.799  Positive charged surface: 373.463  Negative charged surface: 232.335  Volume: 336.375
  Hydrophobic surface: 570.015  Hydrophilic surface: 35.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03024828
PUBCHEM-ZINC03622863