MMsINC Database Search


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MMsINC code: MMs02253411

Type: Ionized
Formula: C₁₃H₉O₅S-

SMILES:

S(Oc1ccc(cc1)C(=O)[O-])(=O)(=O)c1ccccc1

InChI:

InChI=1/C13H10O5S/c14-13(15)10-6-8-11(9-7-10)18-19(16,17)12-4-2-1-3-5-12/h1-9H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5978 kcal/mol

Physical Properties
Molecular Weight: 277.276 g/mol	logS: -3.71206	SlogP: 0.8178	Reactive groups: 0

Topological Properties
Globularity: 0.102212	Sterimol/B1: 2.61397	Sterimol/B2: 2.92765	Sterimol/B3: 3.74288
Sterimol/B4: 6.63568	Sterimol/L: 13.84

Surface and Volume Properties
Accessible surface: 454.84	Positive charged surface: 187.657	Negative charged surface: 267.183	Volume: 234.125
Hydrophobic surface: 295.113	Hydrophilic surface: 159.727

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02253410
NCID-ZINC01600223