MMsINC Database Search


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MMsINC code: MMs01511543

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1OC)C(Oc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C20H23NO6S/c1-14-4-6-17(12-15(14)2)27-20(22)16-5-7-18(25-3)19(13-16)28(23,24)21-8-10-26-11-9-21/h4-7,12-13H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.576 kcal/mol

Physical Properties
Molecular Weight: 405.471 g/mol	logS: -4.7022	SlogP: 2.55214	Reactive groups: 0

Topological Properties
Globularity: 0.0570011	Sterimol/B1: 3.43243	Sterimol/B2: 4.58996	Sterimol/B3: 4.84905
Sterimol/B4: 6.43979	Sterimol/L: 19.1402

Surface and Volume Properties
Accessible surface: 652.096	Positive charged surface: 435.093	Negative charged surface: 217.004	Volume: 367
Hydrophobic surface: 554.88	Hydrophilic surface: 97.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.