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MMsINC code: MMs03209336

Type: Neutral
Formula: C₇H₁₁NO₄S

SMILES:

S1CC(NC(CC1)C(O)=O)C(O)=O

InChI:

InChI=1/C7H11NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1038 kcal/mol

Physical Properties
Molecular Weight: 205.234 g/mol	logS: -0.69165	SlogP: -0.3807	Reactive groups: 0

Topological Properties
Globularity: 0.121592	Sterimol/B1: 2.3254	Sterimol/B2: 3.88176	Sterimol/B3: 3.96563
Sterimol/B4: 4.87489	Sterimol/L: 11.2834

Surface and Volume Properties
Accessible surface: 364.228	Positive charged surface: 217.278	Negative charged surface: 146.95	Volume: 170
Hydrophobic surface: 124.147	Hydrophilic surface: 240.081

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03209337
PUBCHEM-ZINC05134383