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MMsINC code: MMs03132401

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(O)=O)c1ccc(cc1)C)C

InChI:

InChI=1/C17H18N2O5S/c1-12-7-9-13(10-8-12)19(25(2,23)24)11-16(20)18-15-6-4-3-5-14(15)17(21)22/h3-10H,11H2,1-2H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8891 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.73819	SlogP: 2.09792	Reactive groups: 0

Topological Properties
Globularity: 0.0910684	Sterimol/B1: 2.66341	Sterimol/B2: 3.13455	Sterimol/B3: 4.81948
Sterimol/B4: 8.58397	Sterimol/L: 15.7242

Surface and Volume Properties
Accessible surface: 596.667	Positive charged surface: 339.044	Negative charged surface: 257.623	Volume: 322.875
Hydrophobic surface: 430.876	Hydrophilic surface: 165.791

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03132402
PUBCHEM-ZINC04549871