MMsINC Database Search


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MMsINC code: MMs01223857

Type: Neutral
Formula: C₁₇H₁₇NO₄S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)\C=C\c1ccccc1

InChI:

InChI=1/C17H17NO4S/c19-17(20)16(13-15-9-5-2-6-10-15)18-23(21,22)12-11-14-7-3-1-4-8-14/h1-12,16,18H,13H2,(H,19,20)/b12-11+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9262 kcal/mol

Physical Properties
Molecular Weight: 331.392 g/mol	logS: -3.26468	SlogP: 2.27257	Reactive groups: 0

Topological Properties
Globularity: 0.197874	Sterimol/B1: 2.10025	Sterimol/B2: 3.5164	Sterimol/B3: 5.04002
Sterimol/B4: 7.85825	Sterimol/L: 14.3191

Surface and Volume Properties
Accessible surface: 527.865	Positive charged surface: 283.062	Negative charged surface: 244.803	Volume: 304
Hydrophobic surface: 371.111	Hydrophilic surface: 156.754

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01223858
ENAMINE-ZINC00091972