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MMsINC code: MMs02678845

Type: Neutral
Formula: C₁₇H₁₇NO₄S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1C)C(O)=O

InChI:

InChI=1/C17H17NO4S/c1-12-6-7-14(17(19)20)10-16(12)23(21,22)18-9-8-13-4-2-3-5-15(13)11-18/h2-7,10H,8-9,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2708 kcal/mol

Physical Properties
Molecular Weight: 331.392 g/mol	logS: -3.38008	SlogP: 2.70659	Reactive groups: 0

Topological Properties
Globularity: 0.0488713	Sterimol/B1: 2.49997	Sterimol/B2: 3.19161	Sterimol/B3: 4.02475
Sterimol/B4: 6.65972	Sterimol/L: 16.6851

Surface and Volume Properties
Accessible surface: 530.383	Positive charged surface: 286.984	Negative charged surface: 243.399	Volume: 294.5
Hydrophobic surface: 383.894	Hydrophilic surface: 146.489

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

MMs02678846
PUBCHEM-ZINC00413814