MMsINC Database Search


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MMsINC code: MMs03316364

Type: Neutral
Formula: C₁₃H₁₃NO₃S

SMILES:

s1cc(nc1-c1ccc(OCC)cc1)CC(O)=O

InChI:

InChI=1/C13H13NO3S/c1-2-17-11-5-3-9(4-6-11)13-14-10(8-18-13)7-12(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7437 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -3.50155	SlogP: 2.83587	Reactive groups: 0

Topological Properties
Globularity: 0.020417	Sterimol/B1: 2.98571	Sterimol/B2: 3.05225	Sterimol/B3: 3.79936
Sterimol/B4: 5.68518	Sterimol/L: 15.3308

Surface and Volume Properties
Accessible surface: 495.997	Positive charged surface: 292.417	Negative charged surface: 203.58	Volume: 242.75
Hydrophobic surface: 360.671	Hydrophilic surface: 135.326

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03316365
PUBCHEM-ZINC05592327