MMsINC Database Search


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MMsINC code: MMs03648167

Type: Neutral
Formula: C₁₉H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NCCc1ccc(OC)cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C19H24N2O5S/c1-14(21-27(23,24)18-10-8-17(26-3)9-11-18)19(22)20-13-12-15-4-6-16(25-2)7-5-15/h4-11,14,21H,12-13H2,1-3H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4282 kcal/mol

Physical Properties
Molecular Weight: 392.476 g/mol	logS: -3.65277	SlogP: 1.72947	Reactive groups: 0

Topological Properties
Globularity: 0.037877	Sterimol/B1: 3.10101	Sterimol/B2: 4.56968	Sterimol/B3: 4.76523
Sterimol/B4: 5.77622	Sterimol/L: 21.8607

Surface and Volume Properties
Accessible surface: 676.96	Positive charged surface: 440.531	Negative charged surface: 236.429	Volume: 362
Hydrophobic surface: 518.833	Hydrophilic surface: 158.127

Pharmacophoric Properties
Hydrogen bond donors: 2	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.