MMsINC Database Search


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MMsINC code: MMs01943378

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CC(=O)NCCc2ccc(O)cc2)C1=O

InChI:

InChI=1/C20H18N2O4S/c23-16-8-6-14(7-9-16)10-11-21-18(24)13-22-19(25)17(27-20(22)26)12-15-4-2-1-3-5-15/h1-9,12,23H,10-11,13H2,(H,21,24)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1196 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -4.62466	SlogP: 2.78737	Reactive groups: 0

Topological Properties
Globularity: 0.0414683	Sterimol/B1: 2.95216	Sterimol/B2: 3.38537	Sterimol/B3: 4.85971
Sterimol/B4: 5.57825	Sterimol/L: 21.4566

Surface and Volume Properties
Accessible surface: 655.141	Positive charged surface: 358.88	Negative charged surface: 296.261	Volume: 347.375
Hydrophobic surface: 449.268	Hydrophilic surface: 205.873

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.