MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01715125

Type: Neutral
Formula: C₁₄H₁₅NO₅S

SMILES:

S(CC(=O)N1Cc2c(CC1C(O)=O)cccc2)CC(O)=O

InChI:

InChI=1/C14H15NO5S/c16-12(7-21-8-13(17)18)15-6-10-4-2-1-3-9(10)5-11(15)14(19)20/h1-4,11H,5-8H2,(H,17,18)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9894 kcal/mol

Physical Properties
Molecular Weight: 309.342 g/mol	logS: -2.59245	SlogP: 1.10867	Reactive groups: 0

Topological Properties
Globularity: 0.0642582	Sterimol/B1: 2.14689	Sterimol/B2: 3.45836	Sterimol/B3: 4.51143
Sterimol/B4: 7.41545	Sterimol/L: 16.0176

Surface and Volume Properties
Accessible surface: 521.867	Positive charged surface: 312.922	Negative charged surface: 208.945	Volume: 267.25
Hydrophobic surface: 289.507	Hydrophilic surface: 232.36

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01715126
ENAMINE-ZINC06941346