MMsINC Database Search


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MMsINC code: MMs00130898

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S

SMILES:

S(CC(=O)NC1CCCC1)c1ncccc1C(O)=O

InChI:

InChI=1/C13H16N2O3S/c16-11(15-9-4-1-2-5-9)8-19-12-10(13(17)18)6-3-7-14-12/h3,6-7,9H,1-2,4-5,8H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1883 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -2.55729	SlogP: 1.9307	Reactive groups: 0

Topological Properties
Globularity: 0.0316241	Sterimol/B1: 3.00824	Sterimol/B2: 3.01657	Sterimol/B3: 3.75051
Sterimol/B4: 6.4461	Sterimol/L: 15.9938

Surface and Volume Properties
Accessible surface: 518.076	Positive charged surface: 363.217	Negative charged surface: 154.859	Volume: 256.75
Hydrophobic surface: 356.095	Hydrophilic surface: 161.981

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00130899
ASINEX-ZINC00415192