MMsINC Database Search


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MMsINC code: MMs01323232

Type: Ionized
Formula: C₁₃H₁₅NO₇S-2

SMILES:

S(=O)(=O)(NCCCCC(=O)[O-])c1cc(C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C13H17NO7S/c1-21-11-6-5-9(8-10(11)13(17)18)22(19,20)14-7-3-2-4-12(15)16/h5-6,8,14H,2-4,7H2,1H3,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4583 kcal/mol

Physical Properties
Molecular Weight: 329.329 g/mol	logS: -2.04484	SlogP: -1.7428	Reactive groups: 0

Topological Properties
Globularity: 0.0823515	Sterimol/B1: 2.76211	Sterimol/B2: 3.7214	Sterimol/B3: 5.19707
Sterimol/B4: 6.49381	Sterimol/L: 16.7645

Surface and Volume Properties
Accessible surface: 543.523	Positive charged surface: 289.586	Negative charged surface: 253.937	Volume: 277.5
Hydrophobic surface: 271.887	Hydrophilic surface: 271.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs01323231
ENAMINE-ZINC03238191