MMsINC Database Search


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MMsINC code: MMs01223855

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8803 kcal/mol

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

Topological Properties
Globularity: 0.063998	Sterimol/B1: 2.95107	Sterimol/B2: 3.34104	Sterimol/B3: 4.40727
Sterimol/B4: 6.17502	Sterimol/L: 16.7915

Surface and Volume Properties
Accessible surface: 556.403	Positive charged surface: 284.54	Negative charged surface: 271.862	Volume: 303.75
Hydrophobic surface: 417.845	Hydrophilic surface: 138.558

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

MMs01223856
ENAMINE-ZINC00091953