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IBS-ZINC01451106

 MMsINC code: MMs01768644
Type: Neutral
Formula: C20H16N2O5S
SMILES:   s1cccc1C(=O)C1C(N(C(=O)C1=O)c1noc(c1)C)c1cc(OC)ccc1
InChI:   InChI=1/C20H16N2O5S/c1-11-9-15(21-27-11)22-17(12-5-3-6-13(10-12)26-2)16(19(24)20(22)25)18(23)14-7-4-8-28-14/h3-10,16-17H,1-2H3/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=80.7032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.423 g/mol  logS: -4.71285  SlogP: 3.30472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14455  Sterimol/B1: 2.57959  Sterimol/B2: 3.50484  Sterimol/B3: 5.7341
  Sterimol/B4: 9.06465  Sterimol/L: 15.7297 
 
 Surface and Volume Properties
  Accessible surface: 622.602  Positive charged surface: 311.632  Negative charged surface: 310.969  Volume: 348.625
  Hydrophobic surface: 486.132  Hydrophilic surface: 136.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01768646
IBS-ZINC01451106


MMs01768645
IBS-ZINC01451106


MMs01768647
IBS-ZINC01451106


MMs01768648
IBS-ZINC01451106