MMsINC Database Search


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MMsINC code: MMs00201084

Type: Neutral
Formula: C₁₅H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(OCC)=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C15H22N2O6S/c1-4-23-15(18)16-7-9-17(10-8-16)24(19,20)12-5-6-13(21-2)14(11-12)22-3/h5-6,11H,4,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0189 kcal/mol

Physical Properties
Molecular Weight: 358.415 g/mol	logS: -2.01865	SlogP: 1.1666	Reactive groups: 0

Topological Properties
Globularity: 0.089776	Sterimol/B1: 2.7332	Sterimol/B2: 3.01037	Sterimol/B3: 5.83398
Sterimol/B4: 6.51243	Sterimol/L: 17.2768

Surface and Volume Properties
Accessible surface: 607.654	Positive charged surface: 464.109	Negative charged surface: 143.544	Volume: 320.125
Hydrophobic surface: 478.555	Hydrophilic surface: 129.099

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.