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CHEMDIV-ZINC05049657

 MMsINC code: MMs00983193
Type: Neutral
Formula: C23H21NO2S
SMILES:   s1c2-c3c(OCc2cc1C(=O)NC1CCCc2c1cccc2)cccc3C
InChI:   InChI=1/C23H21NO2S/c1-14-6-4-11-19-21(14)22-16(13-26-19)12-20(27-22)23(25)24-18-10-5-8-15-7-2-3-9-17(15)18/h2-4,6-7,9,11-12,18H,5,8,10,13H2,1H3,(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.492 g/mol  logS: -7.04832  SlogP: 5.78519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754292  Sterimol/B1: 2.45088  Sterimol/B2: 3.74416  Sterimol/B3: 4.24687
  Sterimol/B4: 7.40045  Sterimol/L: 17.6025 
 
 Surface and Volume Properties
  Accessible surface: 621.376  Positive charged surface: 374.957  Negative charged surface: 246.42  Volume: 356.875
  Hydrophobic surface: 564.417  Hydrophilic surface: 56.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.