MMsINC Database Search


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MMsINC code: MMs02589775

Type: Neutral
Formula: C₁₃H₁₇NO₅S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C13H17NO5S/c15-12-7-6-10(8-11(12)13(16)17)20(18,19)14-9-4-2-1-3-5-9/h6-9,14-15H,1-5H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8529 kcal/mol

Physical Properties
Molecular Weight: 299.347 g/mol	logS: -2.30145	SlogP: 1.7014	Reactive groups: 0

Topological Properties
Globularity: 0.171819	Sterimol/B1: 3.29739	Sterimol/B2: 3.87353	Sterimol/B3: 4.6235
Sterimol/B4: 7.0822	Sterimol/L: 13.0511

Surface and Volume Properties
Accessible surface: 493.424	Positive charged surface: 309.201	Negative charged surface: 184.223	Volume: 259
Hydrophobic surface: 286.406	Hydrophilic surface: 207.018

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02589776
OTAVA-ZINC05234937