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MMsINC code: MMs02985355

Type: Neutral
Formula: C₁₉H₁₇NO₅S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc2c(oc(C(O)=O)c2C)cc1

InChI:

InChI=1/C19H17NO5S/c1-12-16-10-15(6-7-17(16)25-18(12)19(21)22)26(23,24)20-9-8-13-4-2-3-5-14(13)11-20/h2-7,10H,8-9,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9212 kcal/mol

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -4.97833	SlogP: 3.45279	Reactive groups: 0

Topological Properties
Globularity: 0.0460609	Sterimol/B1: 2.64985	Sterimol/B2: 3.71207	Sterimol/B3: 3.825
Sterimol/B4: 7.14962	Sterimol/L: 18.203

Surface and Volume Properties
Accessible surface: 585.824	Positive charged surface: 328.805	Negative charged surface: 251.091	Volume: 323.875
Hydrophobic surface: 425.885	Hydrophilic surface: 159.939

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

MMs02985356
PUBCHEM-ZINC03044684