MMsINC Database Search


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MMsINC code: MMs00259811

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O4S/c1-3-26-20(23)19(12-15-13-21-18-7-5-4-6-17(15)18)22-27(24,25)16-10-8-14(2)9-11-16/h4-11,13,19,21-22H,3,12H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1695 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.55143	SlogP: 2.92899	Reactive groups: 0

Topological Properties
Globularity: 0.237098	Sterimol/B1: 3.30205	Sterimol/B2: 3.86905	Sterimol/B3: 6.2426
Sterimol/B4: 7.2056	Sterimol/L: 15.1351

Surface and Volume Properties
Accessible surface: 595.134	Positive charged surface: 370.198	Negative charged surface: 221.701	Volume: 358.875
Hydrophobic surface: 437.793	Hydrophilic surface: 157.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.