MMsINC Database Search


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MMsINC code: MMs00049861

Type: Ionized
Formula: C₈H₈NO₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])C

InChI:

InChI=1/C8H9NO4S/c1-14(12,13)9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5434 kcal/mol

Physical Properties
Molecular Weight: 214.221 g/mol	logS: -1.45271	SlogP: -0.5784	Reactive groups: 0

Topological Properties
Globularity: 0.132622	Sterimol/B1: 2.1494	Sterimol/B2: 3.65664	Sterimol/B3: 4.25946
Sterimol/B4: 5.28833	Sterimol/L: 11.7898

Surface and Volume Properties
Accessible surface: 375.719	Positive charged surface: 160.219	Negative charged surface: 215.5	Volume: 175.5
Hydrophobic surface: 193.11	Hydrophilic surface: 182.609

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00049860
APOLLO-ZINC01707014