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MMsINC code: MMs01279052

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCCCC1C)c1cc(C(O)=O)c(cc1)C

InChI:

InChI=1/C14H19NO4S/c1-10-6-7-12(9-13(10)14(16)17)20(18,19)15-8-4-3-5-11(15)2/h6-7,9,11H,3-5,8H2,1-2H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.099 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.82312	SlogP: 2.25632	Reactive groups: 0

Topological Properties
Globularity: 0.0851942	Sterimol/B1: 2.70206	Sterimol/B2: 3.59586	Sterimol/B3: 4.91008
Sterimol/B4: 5.94288	Sterimol/L: 13.7898

Surface and Volume Properties
Accessible surface: 494.557	Positive charged surface: 312.888	Negative charged surface: 181.668	Volume: 267.625
Hydrophobic surface: 347.873	Hydrophilic surface: 146.684

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

MMs01279053
ENAMINE-ZINC02656164