MMsINC Database Search


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MMsINC code: MMs00078831

Type: Neutral
Formula: C₁₁H₁₃NO₄S

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)/t7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9492 kcal/mol

Physical Properties
Molecular Weight: 255.294 g/mol	logS: -1.8311	SlogP: 1.2845	Reactive groups: 0

Topological Properties
Globularity: 0.0708218	Sterimol/B1: 1.969	Sterimol/B2: 3.34585	Sterimol/B3: 4.18419
Sterimol/B4: 6.87201	Sterimol/L: 13.8126

Surface and Volume Properties
Accessible surface: 460.126	Positive charged surface: 303.283	Negative charged surface: 156.843	Volume: 223.875
Hydrophobic surface: 255.003	Hydrophilic surface: 205.123

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00078832
ASINEX-ZINC00123703