MMsINC Database Search


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MMsINC code: MMs01991471

Type: Ionized
Formula: C₁₃H₁₁N₂O₅S-

SMILES:

S(=O)(=O)(Nc1cc(cnc1)C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C13H12N2O5S/c1-20-11-2-4-12(5-3-11)21(18,19)15-10-6-9(13(16)17)7-14-8-10/h2-8,15H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8589 kcal/mol

Physical Properties
Molecular Weight: 307.306 g/mol	logS: -2.06881	SlogP: 0.2545	Reactive groups: 0

Topological Properties
Globularity: 0.215665	Sterimol/B1: 3.82778	Sterimol/B2: 4.07339	Sterimol/B3: 4.33321
Sterimol/B4: 7.03255	Sterimol/L: 12.0555

Surface and Volume Properties
Accessible surface: 491.72	Positive charged surface: 274.321	Negative charged surface: 217.399	Volume: 258.125
Hydrophobic surface: 288.353	Hydrophilic surface: 203.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01991470
IFLAB-ZINC02458691