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MMsINC code: MMs02387212

Type: Neutral
Formula: C₅H₉NO₅S

SMILES:

S(=O)(CC(N)C(O)=O)CC(O)=O

InChI:

InChI=1/C5H9NO5S/c6-3(5(9)10)1-12(11)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2234 kcal/mol

Physical Properties
Molecular Weight: 195.195 g/mol	logS: 0.46577	SlogP: -1.7684	Reactive groups: 0

Topological Properties
Globularity: 0.0578596	Sterimol/B1: 2.7023	Sterimol/B2: 2.80805	Sterimol/B3: 3.10315
Sterimol/B4: 4.15132	Sterimol/L: 12.4854

Surface and Volume Properties
Accessible surface: 360.965	Positive charged surface: 228.78	Negative charged surface: 132.186	Volume: 153.375
Hydrophobic surface: 102.404	Hydrophilic surface: 258.561

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02387213
NCID-ZINC04429052