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CHEMSTAR-ZINC04507699

 MMsINC code: MMs01113516
Type: Ionized
Formula: C20H18N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)-c1oc(cc1)\C=N\NC(=O)c1ccc(cc1OC
)C
InChI:   InChI=1/C20H19N3O5S/c1-13-3-9-17(19(11-13)27-2)20(24)23-22-12-15-6-10-18(28-15)14-4-7-16(8-5-14)29(21,25)26/h3-12H,1-2H3,(H3,21,23,24,25,26)/p-1/b22-12+

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Potential Energy
Epot(MMFF94)=99.5123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -6.4602  SlogP: 2.99912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295744  Sterimol/B1: 3.26545  Sterimol/B2: 4.03961  Sterimol/B3: 5.39474
  Sterimol/B4: 5.67024  Sterimol/L: 21.1983 
 
 Surface and Volume Properties
  Accessible surface: 712.818  Positive charged surface: 389.462  Negative charged surface: 323.357  Volume: 368.25
  Hydrophobic surface: 518.997  Hydrophilic surface: 193.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs01113515
CHEMSTAR-ZINC04507699