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MMsINC code: MMs00264483

Type: Neutral
Formula: C₁₅H₁₇NOS

SMILES:

s1cccc1CNCc1ccccc1OCC=C

InChI:

InChI=1/C15H17NOS/c1-2-9-17-15-8-4-3-6-13(15)11-16-12-14-7-5-10-18-14/h2-8,10,16H,1,9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1978 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -3.24656	SlogP: 4.1355	Reactive groups: 0

Topological Properties
Globularity: 0.105863	Sterimol/B1: 2.50431	Sterimol/B2: 3.07315	Sterimol/B3: 3.68768
Sterimol/B4: 9.68974	Sterimol/L: 13.4588

Surface and Volume Properties
Accessible surface: 525.932	Positive charged surface: 294.861	Negative charged surface: 231.071	Volume: 264.875
Hydrophobic surface: 443.008	Hydrophilic surface: 82.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00264484
ASINEX-ZINC02178125