MMsINC Database Search


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MMsINC code: MMs00287212

Type: Ionized
Formula: C₁₀H₁₀NO₄S₃-

SMILES:

s1c2c(nc1SCC(O)CS(=O)(=O)[O-])cccc2

InChI:

InChI=1/C10H11NO4S3/c12-7(6-18(13,14)15)5-16-10-11-8-3-1-2-4-9(8)17-10/h1-4,7,12H,5-6H2,(H,13,14,15)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8799 kcal/mol

Physical Properties
Molecular Weight: 304.391 g/mol	logS: -3.58266	SlogP: 1.2945	Reactive groups: 0

Topological Properties
Globularity: 0.064902	Sterimol/B1: 2.5838	Sterimol/B2: 2.99691	Sterimol/B3: 4.52159
Sterimol/B4: 5.65746	Sterimol/L: 14.6254

Surface and Volume Properties
Accessible surface: 482.351	Positive charged surface: 199.077	Negative charged surface: 283.274	Volume: 236.25
Hydrophobic surface: 280.048	Hydrophilic surface: 202.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs00287211
ASINEX-ZINC03156491