MMsINC Database Search


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MMsINC code: MMs00424157

Type: Neutral
Formula: C₁₁H₁₁NO₅S

SMILES:

S1(=O)(=O)N(CCCC(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C11H11NO5S/c13-10(14)6-3-7-12-11(15)8-4-1-2-5-9(8)18(12,16)17/h1-2,4-5H,3,6-7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.58033 kcal/mol

Physical Properties
Molecular Weight: 269.277 g/mol	logS: -1.906	SlogP: 0.6959	Reactive groups: 0

Topological Properties
Globularity: 0.0706461	Sterimol/B1: 2.91645	Sterimol/B2: 3.33695	Sterimol/B3: 3.72073
Sterimol/B4: 5.39225	Sterimol/L: 14.9767

Surface and Volume Properties
Accessible surface: 459.431	Positive charged surface: 235.538	Negative charged surface: 223.893	Volume: 219.875
Hydrophobic surface: 257.998	Hydrophilic surface: 201.433

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00424158
ASINEX-ZINC04988123