MMsINC Database Search


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MMsINC code: MMs00486398

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC(O)=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C17H19NO4S/c1-11-8-12(2)17(13(3)9-11)23(21,22)18-15-6-4-14(5-7-15)10-16(19)20/h4-9,18H,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5879 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.87245	SlogP: 3.03973	Reactive groups: 0

Topological Properties
Globularity: 0.159629	Sterimol/B1: 2.06707	Sterimol/B2: 3.4668	Sterimol/B3: 5.23446
Sterimol/B4: 8.09781	Sterimol/L: 14.1717

Surface and Volume Properties
Accessible surface: 541.233	Positive charged surface: 317.538	Negative charged surface: 223.696	Volume: 303.75
Hydrophobic surface: 379.261	Hydrophilic surface: 161.972

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00486399
CHEMBLOCK-ZINC00033715