MMsINC Database Search


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MMsINC code: MMs00071696

Type: Ionized
Formula: C₁₅H₁₄NO₄S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H15NO4S/c1-11-7-9-13(10-8-11)21(19,20)16-14(15(17)18)12-5-3-2-4-6-12/h2-10,14,16H,1H3,(H,17,18)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8765 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.72097	SlogP: 0.86002	Reactive groups: 0

Topological Properties
Globularity: 0.265311	Sterimol/B1: 3.68093	Sterimol/B2: 4.13345	Sterimol/B3: 5.22909
Sterimol/B4: 5.6047	Sterimol/L: 12.9806

Surface and Volume Properties
Accessible surface: 476.36	Positive charged surface: 250.86	Negative charged surface: 225.5	Volume: 273.5
Hydrophobic surface: 321.424	Hydrophilic surface: 154.936

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

search links for this molecule:

Parent related molecule:

MMs00071695
ASINEX-ZINC00083469