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MMsINC code: MMs00860171

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H18N2O4S/c1-12-6-8-14(9-7-12)25(23,24)20-17(18(21)22)10-13-11-19-16-5-3-2-4-15(13)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4255 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -3.81189	SlogP: 2.45049	Reactive groups: 0

Topological Properties
Globularity: 0.325661	Sterimol/B1: 3.23233	Sterimol/B2: 3.58378	Sterimol/B3: 5.30451
Sterimol/B4: 6.19299	Sterimol/L: 12.4693

Surface and Volume Properties
Accessible surface: 519.571	Positive charged surface: 303.928	Negative charged surface: 212.6	Volume: 322.375
Hydrophobic surface: 330.033	Hydrophilic surface: 189.538

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00860172
CHEMDIV-ZINC00952697