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MMsINC code: MMs02986840

Type: Neutral
Formula: C₇H₁₃NO₅S

SMILES:

S(=O)(=O)(C(C)C)CC(=O)NCC(O)=O

InChI:

InChI=1/C7H13NO5S/c1-5(2)14(12,13)4-6(9)8-3-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5908 kcal/mol

Physical Properties
Molecular Weight: 223.249 g/mol	logS: -0.52454	SlogP: -0.9896	Reactive groups: 0

Topological Properties
Globularity: 0.0434502	Sterimol/B1: 2.10561	Sterimol/B2: 2.82411	Sterimol/B3: 3.39171
Sterimol/B4: 5.22225	Sterimol/L: 14.6058

Surface and Volume Properties
Accessible surface: 413.486	Positive charged surface: 248.945	Negative charged surface: 164.541	Volume: 186.625
Hydrophobic surface: 168.205	Hydrophilic surface: 245.281

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

MMs02986841
PUBCHEM-ZINC03053208