MMsINC Database Search


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MMsINC code: MMs00560571

Type: Neutral
Formula: C₂₀H₂₅NO₆S

SMILES:

S(=O)(=O)(NC(CC(OCC)=O)c1ccc(OC)cc1)c1cc(ccc1OC)C

InChI:

InChI=1/C20H25NO6S/c1-5-27-20(22)13-17(15-7-9-16(25-3)10-8-15)21-28(23,24)19-12-14(2)6-11-18(19)26-4/h6-12,17,21H,5,13H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3841 kcal/mol

Physical Properties
Molecular Weight: 407.487 g/mol	logS: -4.18274	SlogP: 3.08052	Reactive groups: 1

Topological Properties
Globularity: 0.16782	Sterimol/B1: 2.07728	Sterimol/B2: 4.17309	Sterimol/B3: 5.33528
Sterimol/B4: 9.33235	Sterimol/L: 17.347

Surface and Volume Properties
Accessible surface: 660.399	Positive charged surface: 456.759	Negative charged surface: 203.639	Volume: 377
Hydrophobic surface: 544.262	Hydrophilic surface: 116.137

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.