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OTAVA-ZINC05372898

 MMsINC code: MMs02593513
Type: Neutral
Formula: C21H20N2O3S
SMILES:   S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N=C1Nc1ccc(cc1)CCCC
InChI:   InChI=1/C21H20N2O3S/c1-2-3-4-14-7-11-17(12-8-14)22-21-23-19(24)18(27-21)13-15-5-9-16(10-6-15)20(25)26/h5-13H,2-4H2,1H3,(H,25,26)(H,22,23,24)/b18-13-

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Potential Energy
Epot(MMFF94)=92.2864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -6.99827  SlogP: 4.80977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259315  Sterimol/B1: 2.43578  Sterimol/B2: 3.87855  Sterimol/B3: 5.2537
  Sterimol/B4: 5.52179  Sterimol/L: 23.0843 
 
 Surface and Volume Properties
  Accessible surface: 676.056  Positive charged surface: 393.312  Negative charged surface: 282.743  Volume: 358.875
  Hydrophobic surface: 446.319  Hydrophilic surface: 229.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02593514
OTAVA-ZINC05372898