MMsINC Database Search


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MMsINC code: MMs02581981

Type: Ionized
Formula: C₁₅H₁₃N₂O₅S-

SMILES:

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

InChI:

InChI=1/C15H14N2O5S/c1-10(18)16-11-6-8-12(9-7-11)23(21,22)17-14-5-3-2-4-13(14)15(19)20/h2-9,17H,1H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0058 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -3.48602	SlogP: 0.8093	Reactive groups: 0

Topological Properties
Globularity: 0.171342	Sterimol/B1: 3.88078	Sterimol/B2: 3.91898	Sterimol/B3: 5.09163
Sterimol/B4: 6.75586	Sterimol/L: 14.0502

Surface and Volume Properties
Accessible surface: 519.042	Positive charged surface: 247.629	Negative charged surface: 271.413	Volume: 284.375
Hydrophobic surface: 328.118	Hydrophilic surface: 190.924

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02581980
OTAVA-ZINC03193101