MMsINC Database Search


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MMsINC code: MMs01437758

Type: Neutral
Formula: C₁₉H₂₁NO₆S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCc1cc(ccc1OC)C(=O)C)=O

InChI:

InChI=1/C19H21NO6S/c1-13(21)15-7-10-18(25-4)16(11-15)12-26-19(22)14-5-8-17(9-6-14)27(23,24)20(2)3/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4465 kcal/mol

Physical Properties
Molecular Weight: 391.444 g/mol	logS: -3.81072	SlogP: 2.7715	Reactive groups: 0

Topological Properties
Globularity: 0.029244	Sterimol/B1: 2.3351	Sterimol/B2: 3.38703	Sterimol/B3: 3.60838
Sterimol/B4: 9.31659	Sterimol/L: 17.6598

Surface and Volume Properties
Accessible surface: 652.044	Positive charged surface: 421.706	Negative charged surface: 230.338	Volume: 357.5
Hydrophobic surface: 511.015	Hydrophilic surface: 141.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.