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MMsINC code: MMs00428768

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

s1cccc1CNCc1cc2OCCOc2cc1

InChI:

InChI=1/C14H15NO2S/c1-2-12(18-7-1)10-15-9-11-3-4-13-14(8-11)17-6-5-16-13/h1-4,7-8,15H,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8985 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.94955	SlogP: 3.3419	Reactive groups: 0

Topological Properties
Globularity: 0.0794025	Sterimol/B1: 2.47018	Sterimol/B2: 3.25467	Sterimol/B3: 4.01909
Sterimol/B4: 5.76708	Sterimol/L: 15.5828

Surface and Volume Properties
Accessible surface: 503.981	Positive charged surface: 321.517	Negative charged surface: 182.464	Volume: 248.5
Hydrophobic surface: 456.358	Hydrophilic surface: 47.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00428769
ASINEX-ZINC04999747