MMsINC Database Search


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MMsINC code: MMs00011553

Type: Neutral
Formula: C₇H₄O₄S

SMILES:

S1(OC(=O)c2c1cccc2)(=O)=O

InChI:

InChI=1/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.46 kcal/mol

Physical Properties
Molecular Weight: 184.171 g/mol	logS: -2.16806	SlogP: 0.5457	Reactive groups: 0

Topological Properties
Globularity: 0.0533828	Sterimol/B1: 3.06362	Sterimol/B2: 3.06753	Sterimol/B3: 3.92741
Sterimol/B4: 4.47309	Sterimol/L: 9.0482

Surface and Volume Properties
Accessible surface: 319.533	Positive charged surface: 114.914	Negative charged surface: 204.619	Volume: 137
Hydrophobic surface: 164.4	Hydrophilic surface: 155.133

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.