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MMsINC code: MMs00317668

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

s1c2c(nc1C1CCCCC1C(O)=O)cccc2

InChI:

InChI=1/C14H15NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h3-4,7-10H,1-2,5-6H2,(H,16,17)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7075 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.14654	SlogP: 3.6547	Reactive groups: 0

Topological Properties
Globularity: 0.106921	Sterimol/B1: 3.17766	Sterimol/B2: 4.07804	Sterimol/B3: 4.65094
Sterimol/B4: 5.43188	Sterimol/L: 13.9418

Surface and Volume Properties
Accessible surface: 465.185	Positive charged surface: 286.223	Negative charged surface: 178.961	Volume: 242.375
Hydrophobic surface: 373.052	Hydrophilic surface: 92.133

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00317669
ASINEX-ZINC04205789