MMsINC Database Search


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MMsINC code: MMs03316374

Type: Neutral
Formula: C₁₄H₁₅NO₃S

SMILES:

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

InChI:

InChI=1/C14H15NO3S/c1-2-7-18-12-5-3-10(4-6-12)14-15-11(9-19-14)8-13(16)17/h3-6,9H,2,7-8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7937 kcal/mol

Physical Properties
Molecular Weight: 277.344 g/mol	logS: -3.70332	SlogP: 3.22597	Reactive groups: 0

Topological Properties
Globularity: 0.0190028	Sterimol/B1: 2.92748	Sterimol/B2: 3.13297	Sterimol/B3: 3.46715
Sterimol/B4: 6.2529	Sterimol/L: 16.5402

Surface and Volume Properties
Accessible surface: 529.37	Positive charged surface: 319.239	Negative charged surface: 210.131	Volume: 259.125
Hydrophobic surface: 392.531	Hydrophilic surface: 136.839

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

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Ions/Tautomers related molecules

MMs03316375
PUBCHEM-ZINC05592332