MMsINC Database Search


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MMsINC code: MMs00221939

Type: Neutral
Formula: C₁₈H₂₂N₂O₆S₂

SMILES:

S(=O)(=O)(N(CC1Oc2c(OC1)cccc2)C)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C18H22N2O6S2/c1-19(2)27(21,22)15-8-10-16(11-9-15)28(23,24)20(3)12-14-13-25-17-6-4-5-7-18(17)26-14/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0761 kcal/mol

Physical Properties
Molecular Weight: 426.514 g/mol	logS: -3.25594	SlogP: 1.3974	Reactive groups: 0

Topological Properties
Globularity: 0.0293439	Sterimol/B1: 3.10668	Sterimol/B2: 3.60858	Sterimol/B3: 4.399
Sterimol/B4: 5.00777	Sterimol/L: 20.0316

Surface and Volume Properties
Accessible surface: 647.084	Positive charged surface: 416.288	Negative charged surface: 230.796	Volume: 369.25
Hydrophobic surface: 527.974	Hydrophilic surface: 119.11

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.