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MMsINC code: MMs03687811

Type: Neutral
Formula: C₇H₁₁NO₄S

SMILES:

SCC(=O)NC(C(=O)C)CC(O)=O

InChI:

InChI=1/C7H11NO4S/c1-4(9)5(2-7(11)12)8-6(10)3-13/h5,13H,2-3H2,1H3,(H,8,10)(H,11,12)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5574 kcal/mol

Physical Properties
Molecular Weight: 205.234 g/mol	logS: -0.96804	SlogP: -0.5353	Reactive groups: 1

Topological Properties
Globularity: 0.10471	Sterimol/B1: 2.11438	Sterimol/B2: 2.80365	Sterimol/B3: 3.28534
Sterimol/B4: 7.6853	Sterimol/L: 11.2933

Surface and Volume Properties
Accessible surface: 400.14	Positive charged surface: 227.035	Negative charged surface: 173.104	Volume: 177.625
Hydrophobic surface: 190.663	Hydrophilic surface: 209.477

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03687812
PUBCHEM-ZINC06363626