MMsINC Database Search


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MMsINC code: MMs01278736

Type: Ionized
Formula: C₁₃H₁₈NO₆S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5229 kcal/mol

Physical Properties
Molecular Weight: 316.354 g/mol	logS: -1.81357	SlogP: -0.6664	Reactive groups: 0

Topological Properties
Globularity: 0.105498	Sterimol/B1: 2.34301	Sterimol/B2: 2.86456	Sterimol/B3: 4.89036
Sterimol/B4: 8.06667	Sterimol/L: 14.7991

Surface and Volume Properties
Accessible surface: 511.016	Positive charged surface: 338.053	Negative charged surface: 172.964	Volume: 282
Hydrophobic surface: 372.549	Hydrophilic surface: 138.467

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01278735
ENAMINE-ZINC02655717