MMsINC Database Search


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MMsINC code: MMs03522606

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(n1cc(c2c1cccc2)CC(N)C(O)=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C20H22N2O4S/c1-12-8-13(2)19(14(3)9-12)27(25,26)22-11-15(10-17(21)20(23)24)16-6-4-5-7-18(16)22/h4-9,11,17H,10,21H2,1-3H3,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.482 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.13283	SlogP: 2.75793	Reactive groups: 0

Topological Properties
Globularity: 0.173677	Sterimol/B1: 2.30391	Sterimol/B2: 2.76534	Sterimol/B3: 6.8197
Sterimol/B4: 7.35274	Sterimol/L: 15.1597

Surface and Volume Properties
Accessible surface: 590.092	Positive charged surface: 319.295	Negative charged surface: 267.663	Volume: 355.25
Hydrophobic surface: 408.454	Hydrophilic surface: 181.638

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.