MMsINC Database Search


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

MMsINC code: MMs00068113

Type: Neutral
Formula: C₁₃H₁₃NO₄S

SMILES:

S(C1CC(=O)N(CC)C1=O)c1ccccc1C(O)=O

InChI:

InChI=1/C13H13NO4S/c1-2-14-11(15)7-10(12(14)16)19-9-6-4-3-5-8(9)13(17)18/h3-6,10H,2,7H2,1H3,(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7157 kcal/mol

Physical Properties
Molecular Weight: 279.316 g/mol	logS: -3.18754	SlogP: 1.6243	Reactive groups: 0

Topological Properties
Globularity: 0.0941774	Sterimol/B1: 3.00147	Sterimol/B2: 3.28634	Sterimol/B3: 4.20486
Sterimol/B4: 5.72166	Sterimol/L: 13.2318

Surface and Volume Properties
Accessible surface: 471.327	Positive charged surface: 280.303	Negative charged surface: 191.023	Volume: 242.625
Hydrophobic surface: 281.423	Hydrophilic surface: 189.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00068114
ASINEX-ZINC00065902