MMsINC Database Search


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MMsINC code: MMs01573489

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(OC(C(=O)NCc1ccccc1)C)=O

InChI:

InChI=1/C19H22N2O5S/c1-14(18(22)20-13-15-7-5-4-6-8-15)26-19(23)16-9-11-17(12-10-16)27(24,25)21(2)3/h4-12,14H,13H2,1-3H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7163 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.94785	SlogP: 2.065	Reactive groups: 0

Topological Properties
Globularity: 0.0411851	Sterimol/B1: 2.03092	Sterimol/B2: 4.07778	Sterimol/B3: 4.15233
Sterimol/B4: 6.06848	Sterimol/L: 21.7055

Surface and Volume Properties
Accessible surface: 677.185	Positive charged surface: 411.104	Negative charged surface: 266.081	Volume: 357.5
Hydrophobic surface: 521.461	Hydrophilic surface: 155.724

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.