MMsINC Database Search


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MMsINC code: MMs02123832

Type: Neutral
Formula: C₁₃H₁₇NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(O)=O)c(OCC)cc1

InChI:

InChI=1/C13H17NO6S/c1-2-20-12-4-3-10(9-11(12)13(15)16)21(17,18)14-5-7-19-8-6-14/h3-4,9H,2,5-8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.821 kcal/mol

Physical Properties
Molecular Weight: 315.346 g/mol	logS: -1.93691	SlogP: 0.8044	Reactive groups: 0

Topological Properties
Globularity: 0.0649503	Sterimol/B1: 2.47004	Sterimol/B2: 3.00977	Sterimol/B3: 4.81479
Sterimol/B4: 6.7712	Sterimol/L: 14.712

Surface and Volume Properties
Accessible surface: 522.855	Positive charged surface: 360.69	Negative charged surface: 162.166	Volume: 271
Hydrophobic surface: 341.153	Hydrophilic surface: 181.702

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

MMs02123833
KEYORGANICS-ZINC04107591