MMsINC Database Search


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MMsINC code: MMs00066045

Type: Ionized
Formula: C₁₃H₁₃N₂O₃S₂-

SMILES:

s1cccc1C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C13H14N2O3S2/c14-20(17,18)11-5-3-10(4-6-11)7-8-15-13(16)12-2-1-9-19-12/h1-6,9H,7-8H2,(H3,14,15,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7588 kcal/mol

Physical Properties
Molecular Weight: 309.39 g/mol	logS: -3.41805	SlogP: 1.69217	Reactive groups: 0

Topological Properties
Globularity: 0.0471061	Sterimol/B1: 3.52463	Sterimol/B2: 3.54888	Sterimol/B3: 3.5871
Sterimol/B4: 3.68439	Sterimol/L: 18.3465

Surface and Volume Properties
Accessible surface: 528.98	Positive charged surface: 231.594	Negative charged surface: 297.386	Volume: 265
Hydrophobic surface: 377.75	Hydrophilic surface: 151.23

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00066044
ASINEX-ZINC00054314