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CHEMDIV-ZINC06895021

 MMsINC code: MMs01057044
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S1CCOC(C)=C1C(=O)Nc1cc(ccc1)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C23H24N2O3S/c1-15-21(29-13-12-28-15)23(27)24-18-9-4-8-17(14-18)22(26)25-20-11-5-7-16-6-2-3-10-19(16)20/h2-4,6,8-10,14,20H,5,7,11-13H2,1H3,(H,24,27)(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.20772  SlogP: 4.52287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860298  Sterimol/B1: 2.33281  Sterimol/B2: 4.50816  Sterimol/B3: 5.93173
  Sterimol/B4: 6.48186  Sterimol/L: 19.1778 
 
 Surface and Volume Properties
  Accessible surface: 682.724  Positive charged surface: 434.568  Negative charged surface: 248.156  Volume: 385.25
  Hydrophobic surface: 586.579  Hydrophilic surface: 96.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.