MMsINC Database Search


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MMsINC code: MMs00078828

Type: Ionized
Formula: C₁₁H₁₂NO₄S-

SMILES:

S1CC(NC1c1cc(OC)c(O)cc1)C(=O)[O-]

InChI:

InChI=1/C11H13NO4S/c1-16-9-4-6(2-3-8(9)13)10-12-7(5-17-10)11(14)15/h2-4,7,10,12-13H,5H2,1H3,(H,14,15)/p-1/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8244 kcal/mol

Physical Properties
Molecular Weight: 254.286 g/mol	logS: -2.09155	SlogP: -0.0502	Reactive groups: 0

Topological Properties
Globularity: 0.0744311	Sterimol/B1: 1.969	Sterimol/B2: 3.87494	Sterimol/B3: 4.02403
Sterimol/B4: 6.65574	Sterimol/L: 13.8691

Surface and Volume Properties
Accessible surface: 447.64	Positive charged surface: 272.718	Negative charged surface: 174.922	Volume: 220
Hydrophobic surface: 256.633	Hydrophilic surface: 191.007

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00078827
ASINEX-ZINC00123698