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MMsINC code: MMs00880950

Type: Neutral
Formula: C₁₁H₁₅NO₄S

SMILES:

S(CCC(NC(=O)c1occc1C)C(O)=O)C

InChI:

InChI=1/C11H15NO4S/c1-7-3-5-16-9(7)10(13)12-8(11(14)15)4-6-17-2/h3,5,8H,4,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6996 kcal/mol

Physical Properties
Molecular Weight: 257.31 g/mol	logS: -2.63254	SlogP: 1.52412	Reactive groups: 0

Topological Properties
Globularity: 0.117978	Sterimol/B1: 2.1639	Sterimol/B2: 4.82034	Sterimol/B3: 5.33327
Sterimol/B4: 5.9554	Sterimol/L: 13.5282

Surface and Volume Properties
Accessible surface: 494.208	Positive charged surface: 279.858	Negative charged surface: 214.35	Volume: 234.875
Hydrophobic surface: 331.381	Hydrophilic surface: 162.827

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00880951
CHEMDIV-ZINC02487493