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MMsINC code: MMs02491072

Type: Neutral
Formula: C₆H₁₁NO₄S

SMILES:

S1CC(NC1C(O)CO)C(O)=O

InChI:

InChI=1/C6H11NO4S/c8-1-4(9)5-7-3(2-12-5)6(10)11/h3-5,7-9H,1-2H2,(H,10,11)/t3-,4+,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8714 kcal/mol

Physical Properties
Molecular Weight: 193.223 g/mol	logS: 0.03031	SlogP: -1.5447	Reactive groups: 0

Topological Properties
Globularity: 0.0892539	Sterimol/B1: 2.38379	Sterimol/B2: 2.85913	Sterimol/B3: 3.05386
Sterimol/B4: 5.0445	Sterimol/L: 12.4535

Surface and Volume Properties
Accessible surface: 368.156	Positive charged surface: 244.835	Negative charged surface: 123.321	Volume: 161.125
Hydrophobic surface: 127.178	Hydrophilic surface: 240.978

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02491073
NCID-ZINC05725717