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MMsINC code: MMs02890854

Type: Neutral
Formula: C₉H₁₇NO₅S

SMILES:

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

InChI:

InChI=1/C9H17NO5S/c1-6(12)10-8(9(14)15)5-16-3-2-7(13)4-11/h7-8,11,13H,2-5H2,1H3,(H,10,12)(H,14,15)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7293 kcal/mol

Physical Properties
Molecular Weight: 251.303 g/mol	logS: -0.55488	SlogP: -0.9478	Reactive groups: 0

Topological Properties
Globularity: 0.0472943	Sterimol/B1: 2.16088	Sterimol/B2: 3.22058	Sterimol/B3: 3.32878
Sterimol/B4: 7.67291	Sterimol/L: 14.9928

Surface and Volume Properties
Accessible surface: 493.736	Positive charged surface: 332.356	Negative charged surface: 161.381	Volume: 226.875
Hydrophobic surface: 243.476	Hydrophilic surface: 250.26

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02890855
PUBCHEM-ZINC02509729