MMsINC Database Search


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MMsINC code: MMs00288687

Type: Neutral
Formula: C₁₁H₁₃NO₆S

SMILES:

S(=O)(=O)(NCC(O)=O)c1cc2OCCCOc2cc1

InChI:

InChI=1/C11H13NO6S/c13-11(14)7-12-19(15,16)8-2-3-9-10(6-8)18-5-1-4-17-9/h2-3,6,12H,1,4-5,7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8508 kcal/mol

Physical Properties
Molecular Weight: 287.292 g/mol	logS: -1.67007	SlogP: 0.2108	Reactive groups: 0

Topological Properties
Globularity: 0.0881612	Sterimol/B1: 2.42168	Sterimol/B2: 3.04276	Sterimol/B3: 4.45695
Sterimol/B4: 6.03412	Sterimol/L: 14.0851

Surface and Volume Properties
Accessible surface: 467.995	Positive charged surface: 289.159	Negative charged surface: 178.836	Volume: 232.375
Hydrophobic surface: 258.777	Hydrophilic surface: 209.218

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00288688
ASINEX-ZINC03395008