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MMsINC code: MMs02536668

Type: Neutral
Formula: C₂₁H₁₅NO₄S

SMILES:

S1(=O)c2c(cccc2)C(=O)N(c2cc(ccc12)C(O)=O)Cc1ccccc1

InChI:

InChI=1/C21H15NO4S/c23-20-16-8-4-5-9-18(16)27(26)19-11-10-15(21(24)25)12-17(19)22(20)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,25)/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.409 kcal/mol

Physical Properties
Molecular Weight: 377.42 g/mol	logS: -5.45471	SlogP: 3.9783	Reactive groups: 0

Topological Properties
Globularity: 0.249532	Sterimol/B1: 2.91813	Sterimol/B2: 3.10712	Sterimol/B3: 5.02104
Sterimol/B4: 10.7559	Sterimol/L: 13.0945

Surface and Volume Properties
Accessible surface: 569.724	Positive charged surface: 317.471	Negative charged surface: 252.253	Volume: 334.75
Hydrophobic surface: 418.69	Hydrophilic surface: 151.034

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

MMs02536669
NIH-ZINC05137872