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PUBCHEM-ZINC03624611

 MMsINC code: MMs03025429
Type: Neutral
Formula: C19H20ClNOS
SMILES:   Clc1cc2c(Sc3c(C=C2OCCCN(C)C)cccc3)cc1
InChI:   InChI=1/C19H20ClNOS/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/h3-4,6-9,12-13H,5,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.894 g/mol  logS: -5.75228  SlogP: 5.271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535289  Sterimol/B1: 2.99996  Sterimol/B2: 4.80922  Sterimol/B3: 6.21297
  Sterimol/B4: 6.64626  Sterimol/L: 15.6707 
 
 Surface and Volume Properties
  Accessible surface: 609.615  Positive charged surface: 381.027  Negative charged surface: 228.588  Volume: 329.875
  Hydrophobic surface: 572.247  Hydrophilic surface: 37.368
 
 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


MMs03025430
PUBCHEM-ZINC03624611