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MMsINC code: MMs01369080

Type: Neutral
Formula: C₂₀H₁₇NO₄S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(O)=O)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H17NO4S/c22-20(23)19-12-16-7-3-4-8-17(16)13-21(19)26(24,25)18-10-9-14-5-1-2-6-15(14)11-18/h1-11,19H,12-13H2,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1602 kcal/mol

Physical Properties
Molecular Weight: 367.425 g/mol	logS: -5.12393	SlogP: 3.30637	Reactive groups: 0

Topological Properties
Globularity: 0.274203	Sterimol/B1: 3.70664	Sterimol/B2: 3.93699	Sterimol/B3: 5.76671
Sterimol/B4: 7.73863	Sterimol/L: 13.1006

Surface and Volume Properties
Accessible surface: 551.571	Positive charged surface: 297.945	Negative charged surface: 244.055	Volume: 324.875
Hydrophobic surface: 434.178	Hydrophilic surface: 117.393

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01369081
ENAMINE-ZINC03319149