MMsINC Database Search


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MMsINC code: MMs03448677

Type: Neutral
Formula: C₁₇H₂₂NO₃S+

SMILES:

S(OCC[n+]1c(cc(cc1C)C)C)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H22NO3S/c1-13-5-7-17(8-6-13)22(19,20)21-10-9-18-15(3)11-14(2)12-16(18)4/h5-8,11-12H,9-10H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8338 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -3.76057	SlogP: 2.87968	Reactive groups: 0

Topological Properties
Globularity: 0.0815324	Sterimol/B1: 2.52519	Sterimol/B2: 3.48471	Sterimol/B3: 3.96441
Sterimol/B4: 7.75915	Sterimol/L: 15.4961

Surface and Volume Properties
Accessible surface: 566.012	Positive charged surface: 324.167	Negative charged surface: 241.845	Volume: 308.75
Hydrophobic surface: 474.85	Hydrophilic surface: 91.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.