MMsINC Database Search


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MMsINC code: MMs02171191

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC1OCCC1)CCC#N)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H22N2O5S/c1-21-15-7-6-14(11-16(15)22-2)24(19,20)18(9-4-8-17)12-13-5-3-10-23-13/h6-7,11,13H,3-5,9-10,12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2195 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -2.35351	SlogP: 1.78718	Reactive groups: 0

Topological Properties
Globularity: 0.132394	Sterimol/B1: 3.2578	Sterimol/B2: 4.83287	Sterimol/B3: 5.5392
Sterimol/B4: 7.02159	Sterimol/L: 14.4789

Surface and Volume Properties
Accessible surface: 573.359	Positive charged surface: 415.55	Negative charged surface: 157.809	Volume: 323.5
Hydrophobic surface: 422.968	Hydrophilic surface: 150.391

Pharmacophoric Properties
Hydrogen bond donors: 0	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.