MMsINC Database Search


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MMsINC code: MMs01449045

Type: Neutral
Formula: C₂₁H₂₅NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(OCCOc1cc(ccc1)C)=O

InChI:

InChI=1/C21H25NO6S/c1-16-4-3-5-19(14-16)27-12-13-28-21(23)18-7-6-17(2)20(15-18)29(24,25)22-8-10-26-11-9-22/h3-7,14-15H,8-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.217 kcal/mol

Physical Properties
Molecular Weight: 419.498 g/mol	logS: -4.45076	SlogP: 2.56014	Reactive groups: 0

Topological Properties
Globularity: 0.0326396	Sterimol/B1: 2.48938	Sterimol/B2: 3.2221	Sterimol/B3: 4.39621
Sterimol/B4: 7.25622	Sterimol/L: 20.4284

Surface and Volume Properties
Accessible surface: 691.491	Positive charged surface: 448.256	Negative charged surface: 243.234	Volume: 382.625
Hydrophobic surface: 586.935	Hydrophilic surface: 104.556

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.