MMsINC Database Search


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MMsINC code: MMs02460415

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N\N=C/C(C(OCC)=O)(C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O4S/c1-4-25-18(22)19(3,16-8-6-5-7-9-16)14-20-21-26(23,24)17-12-10-15(2)11-13-17/h5-14,21H,4H2,1-3H3/b20-14-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.747 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.85974	SlogP: 2.78012	Reactive groups: 0

Topological Properties
Globularity: 0.161588	Sterimol/B1: 2.41889	Sterimol/B2: 4.40703	Sterimol/B3: 5.37284
Sterimol/B4: 8.13132	Sterimol/L: 16.6952

Surface and Volume Properties
Accessible surface: 637.876	Positive charged surface: 363.893	Negative charged surface: 273.983	Volume: 347.875
Hydrophobic surface: 510.474	Hydrophilic surface: 127.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.