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PUBCHEM-ZINC02029803

 MMsINC code: MMs02858751
Type: Neutral
Formula: C18H20ClNOS
SMILES:   Clc1cc2c(Sc3c(CC2OCCN(C)C)cccc3)cc1
InChI:   InChI=1/C18H20ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,12,16H,9-11H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.883 g/mol  logS: -5.16239  SlogP: 4.76207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202598  Sterimol/B1: 3.61966  Sterimol/B2: 4.58758  Sterimol/B3: 5.4828
  Sterimol/B4: 6.31726  Sterimol/L: 12.8389 
 
 Surface and Volume Properties
  Accessible surface: 537.576  Positive charged surface: 328.811  Negative charged surface: 208.764  Volume: 318.75
  Hydrophobic surface: 506.873  Hydrophilic surface: 30.703
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02858752
PUBCHEM-ZINC02029803