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PUBCHEM-ZINC05557567

 MMsINC code: MMs03306156
Type: Neutral
Formula: C19H20ClNOS
SMILES:   Clc1cc\2c(Sc3cc(OC)ccc3/C/2=C\CCN(C)C)cc1
InChI:   InChI=1/C19H20ClNOS/c1-21(2)10-4-5-15-16-8-7-14(22-3)12-19(16)23-18-9-6-13(20)11-17(15)18/h5-9,11-12H,4,10H2,1-3H3/b15-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.894 g/mol  logS: -4.81028  SlogP: 5.01389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102919  Sterimol/B1: 2.87984  Sterimol/B2: 4.34123  Sterimol/B3: 4.55088
  Sterimol/B4: 8.77945  Sterimol/L: 13.7238 
 
 Surface and Volume Properties
  Accessible surface: 593.965  Positive charged surface: 383.309  Negative charged surface: 210.656  Volume: 328.125
  Hydrophobic surface: 537.719  Hydrophilic surface: 56.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03306157
PUBCHEM-ZINC05557567