MMsINC Database Search


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MMsINC code: MMs01359797

Type: Ionized
Formula: C₁₇H₁₄NO₅S-

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)C)c1ccc(cc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C17H15NO5S/c1-12(19)15-4-2-3-5-16(15)18-24(22,23)14-9-6-13(7-10-14)8-11-17(20)21/h2-11,18H,1H3,(H,20,21)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7377 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -4.09466	SlogP: 1.4531	Reactive groups: 0

Topological Properties
Globularity: 0.343881	Sterimol/B1: 2.31421	Sterimol/B2: 3.58283	Sterimol/B3: 7.06442
Sterimol/B4: 7.16237	Sterimol/L: 13.3756

Surface and Volume Properties
Accessible surface: 537.67	Positive charged surface: 248.7	Negative charged surface: 288.97	Volume: 304.625
Hydrophobic surface: 329.249	Hydrophilic surface: 208.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01359796
ENAMINE-ZINC03303453