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MMsINC code: MMs02855520

Type: Neutral
Formula: C₇H₁₁NO₄S

SMILES:

S(C(=O)C)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C7H11NO4S/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6828 kcal/mol

Physical Properties
Molecular Weight: 205.234 g/mol	logS: -1.15286	SlogP: -0.1446	Reactive groups: 0

Topological Properties
Globularity: 0.0665476	Sterimol/B1: 2.26218	Sterimol/B2: 2.49226	Sterimol/B3: 3.34243
Sterimol/B4: 7.54885	Sterimol/L: 12.0408

Surface and Volume Properties
Accessible surface: 404.431	Positive charged surface: 229.588	Negative charged surface: 174.843	Volume: 179.75
Hydrophobic surface: 209.327	Hydrophilic surface: 195.104

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

MMs02855521
PUBCHEM-ZINC02019971