MMsINC Database Search


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MMsINC code: MMs01526819

Type: Ionized
Formula: C₁₅H₁₂NO₄S-

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H13NO4S/c17-15(18)12-5-3-6-13(10-12)21(19,20)16-9-8-11-4-1-2-7-14(11)16/h1-7,10H,8-9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2105 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -3.53602	SlogP: 0.80147	Reactive groups: 0

Topological Properties
Globularity: 0.25308	Sterimol/B1: 3.0294	Sterimol/B2: 3.1419	Sterimol/B3: 5.43663
Sterimol/B4: 6.78307	Sterimol/L: 10.9092

Surface and Volume Properties
Accessible surface: 480.758	Positive charged surface: 231.723	Negative charged surface: 249.035	Volume: 262.625
Hydrophobic surface: 332.876	Hydrophilic surface: 147.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01526818
ENAMINE-ZINC03884775