MMsINC Database Search


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MMsINC code: MMs01329663

Type: Neutral
Formula: C₁₃H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NCC(O)=O

InChI:

InChI=1/C13H18N2O5S/c1-3-15(4-2)21(19,20)11-7-5-6-10(8-11)13(18)14-9-12(16)17/h5-8H,3-4,9H2,1-2H3,(H,14,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8836 kcal/mol

Physical Properties
Molecular Weight: 314.362 g/mol	logS: -2.09483	SlogP: 0.5315	Reactive groups: 0

Topological Properties
Globularity: 0.0571865	Sterimol/B1: 2.45346	Sterimol/B2: 2.56342	Sterimol/B3: 5.18458
Sterimol/B4: 7.13133	Sterimol/L: 17.0889

Surface and Volume Properties
Accessible surface: 529.659	Positive charged surface: 309.672	Negative charged surface: 219.987	Volume: 279
Hydrophobic surface: 287.11	Hydrophilic surface: 242.549

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01329664
ENAMINE-ZINC03249271