MMsINC Database Search


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MMsINC code: MMs01855907

Type: Neutral
Formula: C₂₂H₁₆N₂O₄S

SMILES:

S=C(Nc1cc2C=CC(Oc2cc1)=O)NC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C22H16N2O4S/c1-27-19-12-14-5-3-2-4-13(14)11-17(19)21(26)24-22(29)23-16-7-8-18-15(10-16)6-9-20(25)28-18/h2-12H,1H3,(H2,23,24,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.27 kcal/mol

Physical Properties
Molecular Weight: 404.446 g/mol	logS: -8.13274	SlogP: 3.9074	Reactive groups: 0

Topological Properties
Globularity: 0.0206154	Sterimol/B1: 2.41735	Sterimol/B2: 2.50623	Sterimol/B3: 3.82461
Sterimol/B4: 8.76682	Sterimol/L: 20.6221

Surface and Volume Properties
Accessible surface: 644.344	Positive charged surface: 357.318	Negative charged surface: 276.759	Volume: 358.625
Hydrophobic surface: 474.33	Hydrophilic surface: 170.014

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.