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CHEMBRIDGE-ZINC04749795

 MMsINC code: MMs00783396
Type: Neutral
Formula: C20H24N2O3S
SMILES:   s1ccc(C(=O)NC2CCCC2)c1NC(=O)CCc1ccc(OC)cc1
InChI:   InChI=1/C20H24N2O3S/c1-25-16-9-6-14(7-10-16)8-11-18(23)22-20-17(12-13-26-20)19(24)21-15-4-2-3-5-15/h6-7,9-10,12-13,15H,2-5,8,11H2,1H3,(H,21,24)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -4.4157  SlogP: 4.00037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378395  Sterimol/B1: 2.13977  Sterimol/B2: 2.9455  Sterimol/B3: 4.52247
  Sterimol/B4: 8.89198  Sterimol/L: 20.3116 
 
 Surface and Volume Properties
  Accessible surface: 672.012  Positive charged surface: 439.736  Negative charged surface: 232.276  Volume: 358.5
  Hydrophobic surface: 600.171  Hydrophilic surface: 71.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.