MMsINC Database Search


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MMsINC code: MMs01670912

Type: Ionized
Formula: C₁₅H₁₁N₂O₅S-

SMILES:

S(=O)(=O)(N1CC(=O)Nc2c1cccc2)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H12N2O5S/c18-14-9-17(13-7-2-1-6-12(13)16-14)23(21,22)11-5-3-4-10(8-11)15(19)20/h1-8H,9H2,(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)=62.8061 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -3.70308	SlogP: 0.1975	Reactive groups: 0

Topological Properties
Globularity: 0.25703	Sterimol/B1: 2.43164	Sterimol/B2: 2.95586	Sterimol/B3: 5.27642
Sterimol/B4: 7.58166	Sterimol/L: 11.0952

Surface and Volume Properties
Accessible surface: 490.077	Positive charged surface: 221.739	Negative charged surface: 268.338	Volume: 275.625
Hydrophobic surface: 265.871	Hydrophilic surface: 224.206

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:

MMs01670911
ENAMINE-ZINC06550066