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PUBCHEM-ZINC02037406

 MMsINC code: MMs02861918
Type: Neutral
Formula: C18H20ClNOS
SMILES:   Clc1c2Sc3c(CC(OCCN(C)C)c2ccc1)cccc3
InChI:   InChI=1/C18H20ClNOS/c1-20(2)10-11-21-16-12-13-6-3-4-9-17(13)22-18-14(16)7-5-8-15(18)19/h3-9,16H,10-12H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.456 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: 0.200939  Sterimol/B1: 3.64256  Sterimol/B2: 4.59184  Sterimol/B3: 4.60465
  Sterimol/B4: 6.23341  Sterimol/L: 13.3257 
 
 Surface and Volume Properties
  Accessible surface: 531.784  Positive charged surface: 334.99  Negative charged surface: 196.794  Volume: 317.625
  Hydrophobic surface: 507.421  Hydrophilic surface: 24.363
 
 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


MMs02861919
PUBCHEM-ZINC02037406