MMsINC Database Search


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MMsINC code: MMs02370679

Type: Neutral
Formula: C₅H₉NO₆S

SMILES:

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

InChI:

InChI=1/C5H9NO6S/c6-3(5(9)10)1-13(11,12)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.60549 kcal/mol

Physical Properties
Molecular Weight: 211.194 g/mol	logS: 0.61525	SlogP: -2.1023	Reactive groups: 0

Topological Properties
Globularity: 0.0792809	Sterimol/B1: 2.72377	Sterimol/B2: 2.79684	Sterimol/B3: 3.77332
Sterimol/B4: 4.14566	Sterimol/L: 12.4602

Surface and Volume Properties
Accessible surface: 368.471	Positive charged surface: 205.234	Negative charged surface: 163.237	Volume: 156.375
Hydrophobic surface: 82.7692	Hydrophilic surface: 285.7018

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs02370680
NCID-ZINC01768908