MMsINC Database Search


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MMsINC code: MMs00260163

Type: Ionized
Formula: C₁₂H₁₅NO₄S₂

SMILES:

s1c2cc(OC)ccc2[n+](CCCS(=O)(=O)[O-])c1C

InChI:

InChI=1/C12H15NO4S2/c1-9-13(6-3-7-19(14,15)16)11-5-4-10(17-2)8-12(11)18-9/h4-5,8H,3,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.777 kcal/mol

Physical Properties
Molecular Weight: 301.387 g/mol	logS: -2.27612	SlogP: 1.70752	Reactive groups: 0

Topological Properties
Globularity: 0.061454	Sterimol/B1: 2.44993	Sterimol/B2: 3.27562	Sterimol/B3: 3.62257
Sterimol/B4: 8.31911	Sterimol/L: 14.6797

Surface and Volume Properties
Accessible surface: 501.684	Positive charged surface: 271.134	Negative charged surface: 230.55	Volume: 259
Hydrophobic surface: 364.698	Hydrophilic surface: 136.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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:

MMs00260162
ASINEX-ZINC01951044