MMsINC Database Search


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MMsINC code: MMs00288688

Type: Ionized
Formula: C₁₁H₁₂NO₆S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0334 kcal/mol

Physical Properties
Molecular Weight: 286.284 g/mol	logS: -1.93052	SlogP: -1.1239	Reactive groups: 0

Topological Properties
Globularity: 0.066581	Sterimol/B1: 2.42286	Sterimol/B2: 2.93737	Sterimol/B3: 4.06522
Sterimol/B4: 6.24272	Sterimol/L: 14.1763

Surface and Volume Properties
Accessible surface: 463.271	Positive charged surface: 262.06	Negative charged surface: 201.211	Volume: 230.625
Hydrophobic surface: 271.518	Hydrophilic surface: 191.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00288687
ASINEX-ZINC03395008