MMsINC Database Search


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MMsINC code: MMs01160500

Type: Neutral
Formula: C₂₀H₂₆N₂O₆S

SMILES:

S(Oc1cc(ccc1)CN(CCOC)C(=O)Nc1ccc(OC)cc1)(=O)(=O)CC

InChI:

InChI=1/C20H26N2O6S/c1-4-29(24,25)28-19-7-5-6-16(14-19)15-22(12-13-26-2)20(23)21-17-8-10-18(27-3)11-9-17/h5-11,14H,4,12-13,15H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0302 kcal/mol

Physical Properties
Molecular Weight: 422.502 g/mol	logS: -3.8838	SlogP: 3.3706	Reactive groups: 1

Topological Properties
Globularity: 0.0633995	Sterimol/B1: 2.46983	Sterimol/B2: 5.25597	Sterimol/B3: 6.20943
Sterimol/B4: 6.21713	Sterimol/L: 19.888

Surface and Volume Properties
Accessible surface: 705.311	Positive charged surface: 482.268	Negative charged surface: 223.043	Volume: 388.25
Hydrophobic surface: 574.296	Hydrophilic surface: 131.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.