MMsINC Database Search


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MMsINC code: MMs00863329

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccc(cc1)C(OCC)=O)C)c1ccccc1)C

InChI:

InChI=1/C19H22N2O5S/c1-4-26-19(23)15-10-12-16(13-11-15)20-18(22)14(2)21(27(3,24)25)17-8-6-5-7-9-17/h5-14H,4H2,1-3H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.23 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.33102	SlogP: 2.6565	Reactive groups: 0

Topological Properties
Globularity: 0.0815158	Sterimol/B1: 3.36578	Sterimol/B2: 4.19947	Sterimol/B3: 5.04399
Sterimol/B4: 5.77076	Sterimol/L: 19.2853

Surface and Volume Properties
Accessible surface: 649.553	Positive charged surface: 382.672	Negative charged surface: 266.881	Volume: 357.25
Hydrophobic surface: 495.019	Hydrophilic surface: 154.534

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.