MMsINC Database Search


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MMsINC code: MMs00419650

Type: Ionized
Formula: C₁₀H₁₂NO₅S-

SMILES:

S(=O)(=O)(N(C)C)c1ccc(OCC(=O)[O-])cc1

InChI:

InChI=1/C10H13NO5S/c1-11(2)17(14,15)9-5-3-8(4-6-9)16-7-10(12)13/h3-6H,7H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6912 kcal/mol

Physical Properties
Molecular Weight: 258.274 g/mol	logS: -1.60511	SlogP: -0.9344	Reactive groups: 0

Topological Properties
Globularity: 0.131234	Sterimol/B1: 2.26554	Sterimol/B2: 3.13044	Sterimol/B3: 4.78331
Sterimol/B4: 5.60168	Sterimol/L: 13.3717

Surface and Volume Properties
Accessible surface: 446.779	Positive charged surface: 253.63	Negative charged surface: 193.149	Volume: 219.25
Hydrophobic surface: 275.38	Hydrophilic surface: 171.399

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

MMs00419649
ASINEX-ZINC04975396