MMsINC Database Search


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MMsINC code: MMs02963107

Type: Neutral
Formula: C₁₅H₂₄N₂O₆S

SMILES:

S(=O)(=O)(NC(CC)C(=O)NCC(OC)OC)c1ccc(OC)cc1

InChI:

InChI=1/C15H24N2O6S/c1-5-13(15(18)16-10-14(22-3)23-4)17-24(19,20)12-8-6-11(21-2)7-9-12/h6-9,13-14,17H,5,10H2,1-4H3,(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4174 kcal/mol

Physical Properties
Molecular Weight: 360.431 g/mol	logS: -2.1408	SlogP: 0.4872	Reactive groups: 0

Topological Properties
Globularity: 0.140141	Sterimol/B1: 2.33511	Sterimol/B2: 2.40412	Sterimol/B3: 5.23435
Sterimol/B4: 11.0098	Sterimol/L: 13.7624

Surface and Volume Properties
Accessible surface: 617.331	Positive charged surface: 452.94	Negative charged surface: 164.391	Volume: 326.75
Hydrophobic surface: 477.749	Hydrophilic surface: 139.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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.