MMsINC Database Search


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MMsINC code: MMs00443798

Type: Neutral
Formula: C₁₈H₂₁NO₅S₂

SMILES:

s1c(C)c(S(=O)(=O)N2CCOCC2)cc1C(Oc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C18H21NO5S2/c1-12-4-5-15(10-13(12)2)24-18(20)16-11-17(14(3)25-16)26(21,22)19-6-8-23-9-7-19/h4-5,10-11H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.09 kcal/mol

Physical Properties
Molecular Weight: 395.5 g/mol	logS: -4.77188	SlogP: 2.91346	Reactive groups: 0

Topological Properties
Globularity: 0.0522281	Sterimol/B1: 3.54682	Sterimol/B2: 4.54379	Sterimol/B3: 4.69189
Sterimol/B4: 4.95623	Sterimol/L: 19.0378

Surface and Volume Properties
Accessible surface: 625.397	Positive charged surface: 365.176	Negative charged surface: 260.222	Volume: 349.375
Hydrophobic surface: 523.971	Hydrophilic surface: 101.426

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.