MMsINC Database Search


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MMsINC code: MMs00081420

Type: Neutral
Formula: C₁₇H₁₇NO₄S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(O)=O)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C17H17NO4S/c1-12-6-8-15(9-7-12)23(21,22)18-11-14-5-3-2-4-13(14)10-16(18)17(19)20/h2-9,16H,10-11H2,1H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2601 kcal/mol

Physical Properties
Molecular Weight: 331.392 g/mol	logS: -3.71997	SlogP: 2.46159	Reactive groups: 0

Topological Properties
Globularity: 0.260263	Sterimol/B1: 2.85022	Sterimol/B2: 3.53221	Sterimol/B3: 5.57715
Sterimol/B4: 8.25455	Sterimol/L: 12.7687

Surface and Volume Properties
Accessible surface: 523.06	Positive charged surface: 295.26	Negative charged surface: 227.799	Volume: 295.25
Hydrophobic surface: 402.781	Hydrophilic surface: 120.279

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

MMs00081421
ASINEX-ZINC00139072