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MMsINC code: MMs01471474

Type: Ionized
Formula: C₉H₉O₄S-

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C(=O)[O-])C

InChI:

InChI=1/C9H10O4S/c1-14(12,13)6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0833 kcal/mol

Physical Properties
Molecular Weight: 213.233 g/mol	logS: -1.69946	SlogP: -0.1389	Reactive groups: 0

Topological Properties
Globularity: 0.0609861	Sterimol/B1: 3.03576	Sterimol/B2: 3.05418	Sterimol/B3: 3.64379
Sterimol/B4: 3.64475	Sterimol/L: 12.8459

Surface and Volume Properties
Accessible surface: 389.11	Positive charged surface: 176.069	Negative charged surface: 213.042	Volume: 182.125
Hydrophobic surface: 237.522	Hydrophilic surface: 151.588

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01471473
ENAMINE-ZINC03491371