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PUBCHEM-ZINC02037405

 MMsINC code: MMs02861916
Type: Neutral
Formula: C18H20ClNOS
SMILES:   Clc1cc2Sc3c(CC(OCCN(C)C)c2cc1)cccc3
InChI:   InChI=1/C18H20ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-12-14(19)7-8-15(16)18/h3-8,12,16H,9-11H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1342 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: 0.0828516  Sterimol/B1: 2.12741  Sterimol/B2: 4.60977  Sterimol/B3: 4.99731
  Sterimol/B4: 8.23798  Sterimol/L: 14.8151 
 
 Surface and Volume Properties
  Accessible surface: 572.168  Positive charged surface: 345.545  Negative charged surface: 226.623  Volume: 321.5
  Hydrophobic surface: 540.527  Hydrophilic surface: 31.641
 
 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


MMs02861917
PUBCHEM-ZINC02037405