MMsINC Database Search


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MMsINC code: MMs01685045

Type: Neutral
Formula: C₁₅H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(OCC#N)=O

InChI:

InChI=1/C15H18N2O5S/c16-7-10-22-15(18)6-3-13-1-4-14(5-2-13)23(19,20)17-8-11-21-12-9-17/h1-2,4-5H,3,6,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7633 kcal/mol

Physical Properties
Molecular Weight: 338.384 g/mol	logS: -2.29241	SlogP: 0.706854	Reactive groups: 1

Topological Properties
Globularity: 0.0396903	Sterimol/B1: 2.42067	Sterimol/B2: 3.29538	Sterimol/B3: 3.99344
Sterimol/B4: 4.81492	Sterimol/L: 19.4368

Surface and Volume Properties
Accessible surface: 582.242	Positive charged surface: 378.946	Negative charged surface: 203.295	Volume: 301.25
Hydrophobic surface: 379.627	Hydrophilic surface: 202.615

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.