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MMsINC code: MMs01278735

Type: Neutral
Formula: C₁₃H₁₉NO₆S

SMILES:

S(=O)(=O)(N(CCOC)CCOC)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H19NO6S/c1-19-8-6-14(7-9-20-2)21(17,18)12-5-3-4-11(10-12)13(15)16/h3-5,10H,6-9H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5875 kcal/mol

Physical Properties
Molecular Weight: 317.362 g/mol	logS: -1.55312	SlogP: 0.6683	Reactive groups: 0

Topological Properties
Globularity: 0.106495	Sterimol/B1: 2.69675	Sterimol/B2: 2.92312	Sterimol/B3: 4.84089
Sterimol/B4: 6.80686	Sterimol/L: 15.1337

Surface and Volume Properties
Accessible surface: 502.598	Positive charged surface: 366.008	Negative charged surface: 136.589	Volume: 280.5
Hydrophobic surface: 371.993	Hydrophilic surface: 130.605

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01278736
ENAMINE-ZINC02655717