MMsINC Database Search


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MMsINC code: MMs03538557

Type: Ionized
Formula: C₁₁H₈NO₄S₂-

SMILES:

s1c(ccc1S(=O)([O-])=[NH])C(=O)c1cc(O)ccc1

InChI:

InChI=1/C11H8NO4S2/c12-18(15,16)10-5-4-9(17-10)11(14)7-2-1-3-8(13)6-7/h1-6H,(H2-,12,13,15,16)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1554 kcal/mol

Physical Properties
Molecular Weight: 282.32 g/mol	logS: -3.46467	SlogP: 1.6563	Reactive groups: 0

Topological Properties
Globularity: 0.101083	Sterimol/B1: 2.99904	Sterimol/B2: 4.16219	Sterimol/B3: 4.25882
Sterimol/B4: 5.02611	Sterimol/L: 13.4549

Surface and Volume Properties
Accessible surface: 456.897	Positive charged surface: 179.49	Negative charged surface: 277.407	Volume: 226.75
Hydrophobic surface: 263.905	Hydrophilic surface: 192.992

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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

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Parent related molecule:

MMs03538556
PUBCHEM-ZINC06092458