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MMsINC code: MMs01534163

Type: Neutral
Formula: C₁₆H₂₁NO₂S

SMILES:

s1cccc1COc1ccc(cc1OCC)CNCC

InChI:

InChI=1/C16H21NO2S/c1-3-17-11-13-7-8-15(16(10-13)18-4-2)19-12-14-6-5-9-20-14/h5-10,17H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0396 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -3.45513	SlogP: 4.3681	Reactive groups: 0

Topological Properties
Globularity: 0.0627836	Sterimol/B1: 2.14349	Sterimol/B2: 3.00303	Sterimol/B3: 4.94693
Sterimol/B4: 7.83628	Sterimol/L: 18.0934

Surface and Volume Properties
Accessible surface: 597.272	Positive charged surface: 386.407	Negative charged surface: 210.865	Volume: 296.125
Hydrophobic surface: 512.702	Hydrophilic surface: 84.57

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

MMs01534164
ENAMINE-ZINC04206366