MMsINC Database Search


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MMsINC code: MMs01082575

Type: Ionized
Formula: C₉H₁₁O₄S-

SMILES:

S(=O)(=O)([O-])c1ccc(OCC)cc1C

InChI:

InChI=1/C9H12O4S/c1-3-13-8-4-5-9(7(2)6-8)14(10,11)12/h4-6H,3H2,1-2H3,(H,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7435 kcal/mol

Physical Properties
Molecular Weight: 215.249 g/mol	logS: -2.04453	SlogP: 1.29782	Reactive groups: 0

Topological Properties
Globularity: 0.0348729	Sterimol/B1: 2.9744	Sterimol/B2: 3.11077	Sterimol/B3: 3.96332
Sterimol/B4: 4.75081	Sterimol/L: 12.784

Surface and Volume Properties
Accessible surface: 407.051	Positive charged surface: 205.298	Negative charged surface: 201.752	Volume: 187.875
Hydrophobic surface: 276.151	Hydrophilic surface: 130.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01082574
CHEMSTAR-ZINC02953705