MMsINC Database Search


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MMsINC code: MMs03518421

Type: Ionized
Formula: C₁₇H₁₆NO₄S-

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)/p-1/b12-11-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4225 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.52513	SlogP: 0.93787	Reactive groups: 0

Topological Properties
Globularity: 0.120402	Sterimol/B1: 2.56471	Sterimol/B2: 3.57258	Sterimol/B3: 3.86465
Sterimol/B4: 8.74709	Sterimol/L: 13.9

Surface and Volume Properties
Accessible surface: 550.287	Positive charged surface: 277.915	Negative charged surface: 272.373	Volume: 303.5
Hydrophobic surface: 416.577	Hydrophilic surface: 133.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03518420
PUBCHEM-ZINC06061403