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MMsINC code: MMs01014790

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc2c(n(cc2)CC(O)=O)cc1

InChI:

InChI=1/C15H18N2O4S/c18-15(19)11-16-9-6-12-10-13(4-5-14(12)16)22(20,21)17-7-2-1-3-8-17/h4-6,9-10H,1-3,7-8,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3884 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -2.23234	SlogP: 2.1669	Reactive groups: 0

Topological Properties
Globularity: 0.0629424	Sterimol/B1: 2.55795	Sterimol/B2: 3.58005	Sterimol/B3: 4.0849
Sterimol/B4: 6.13625	Sterimol/L: 16.2465

Surface and Volume Properties
Accessible surface: 529.632	Positive charged surface: 324.823	Negative charged surface: 199.279	Volume: 286.25
Hydrophobic surface: 370.748	Hydrophilic surface: 158.884

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

MMs01014791
CHEMDIV-ZINC06751718