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MMsINC code: MMs01225709

Type: Neutral
Formula: C₁₇H₁₇NO₄S

SMILES:

S(=O)(=O)(N1CCc2c(cccc2)C1CC(O)=O)c1ccccc1

InChI:

InChI=1/C17H17NO4S/c19-17(20)12-16-15-9-5-4-6-13(15)10-11-18(16)23(21,22)14-7-2-1-3-8-14/h1-9,16H,10-12H2,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0973 kcal/mol

Physical Properties
Molecular Weight: 331.392 g/mol	logS: -3.12797	SlogP: 2.54487	Reactive groups: 0

Topological Properties
Globularity: 0.235478	Sterimol/B1: 3.36474	Sterimol/B2: 3.96084	Sterimol/B3: 5.45708
Sterimol/B4: 7.71592	Sterimol/L: 13.0166

Surface and Volume Properties
Accessible surface: 506.772	Positive charged surface: 279.235	Negative charged surface: 227.537	Volume: 294.5
Hydrophobic surface: 391.174	Hydrophilic surface: 115.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01225710
ENAMINE-ZINC00151266