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ENAMINE-ZINC05754768

 MMsINC code: MMs01637722
Type: Neutral
Formula: C20H17N2O3S-
SMILES:   s1c2c(nc1/C(=C/c1ccc(NC(=O)C)cc1)/CCC(=O)[O-])cccc2
InChI:   InChI=1/C20H18N2O3S/c1-13(23)21-16-9-6-14(7-10-16)12-15(8-11-19(24)25)20-22-17-4-2-3-5-18(17)26-20/h2-7,9-10,12H,8,11H2,1H3,(H,21,23)(H,24,25)/p-1/b15-12+

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Potential Energy
Epot(MMFF94)=50.5045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.38826  SlogP: 3.3254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370363  Sterimol/B1: 3.16093  Sterimol/B2: 3.26031  Sterimol/B3: 3.49996
  Sterimol/B4: 7.20236  Sterimol/L: 19.7033 
 
 Surface and Volume Properties
  Accessible surface: 629.682  Positive charged surface: 327.457  Negative charged surface: 302.225  Volume: 340.875
  Hydrophobic surface: 461.373  Hydrophilic surface: 168.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs01637723
ENAMINE-ZINC05754768