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MMsINC code: MMs03142930

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

s1cccc1Cc1ccccc1OCC1OCCNC1

InChI:

InChI=1/C16H19NO2S/c1-2-6-16(19-12-14-11-17-7-8-18-14)13(4-1)10-15-5-3-9-20-15/h1-6,9,14,17H,7-8,10-12H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1588 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.10328	SlogP: 2.70607	Reactive groups: 0

Topological Properties
Globularity: 0.110981	Sterimol/B1: 2.87922	Sterimol/B2: 3.68819	Sterimol/B3: 3.80878
Sterimol/B4: 8.50936	Sterimol/L: 13.5223

Surface and Volume Properties
Accessible surface: 533.026	Positive charged surface: 363.423	Negative charged surface: 169.603	Volume: 283.875
Hydrophobic surface: 493.517	Hydrophilic surface: 39.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03142931
PUBCHEM-ZINC04626696