MMsINC Database Search


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MMsINC code: MMs03893048

Type: Neutral
Formula: C₁₆H₂₅NO₆S

SMILES:

S(=O)(=O)(N(CCOCC)CCOCC)c1ccccc1C(OC)=O

InChI:

InChI=1/C16H25NO6S/c1-4-22-12-10-17(11-13-23-5-2)24(19,20)15-9-7-6-8-14(15)16(18)21-3/h6-9H,4-5,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1493 kcal/mol

Physical Properties
Molecular Weight: 359.443 g/mol	logS: -2.61987	SlogP: 1.5369	Reactive groups: 0

Topological Properties
Globularity: 0.15215	Sterimol/B1: 2.76446	Sterimol/B2: 4.36356	Sterimol/B3: 4.96854
Sterimol/B4: 8.66396	Sterimol/L: 14.9281

Surface and Volume Properties
Accessible surface: 591.152	Positive charged surface: 466.327	Negative charged surface: 124.825	Volume: 335.625
Hydrophobic surface: 499.835	Hydrophilic surface: 91.317

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.