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MMsINC code: MMs01299453

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C14H19NO4S/c1-10-6-11(2)9-15(8-10)20(18,19)13-5-3-4-12(7-13)14(16)17/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,16,17)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1069 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.42553	SlogP: 2.0514	Reactive groups: 0

Topological Properties
Globularity: 0.24257	Sterimol/B1: 2.52301	Sterimol/B2: 3.22859	Sterimol/B3: 5.93833
Sterimol/B4: 6.52921	Sterimol/L: 12.0418

Surface and Volume Properties
Accessible surface: 479.431	Positive charged surface: 300.234	Negative charged surface: 179.197	Volume: 270.375
Hydrophobic surface: 294.046	Hydrophilic surface: 185.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01299454
ENAMINE-ZINC03186072