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MMsINC code: MMs00407312

Type: Neutral
Formula: C₁₄H₁₇NOS

SMILES:

s1cc(cc1)CNCCc1ccc(OC)cc1

InChI:

InChI=1/C14H17NOS/c1-16-14-4-2-12(3-5-14)6-8-15-10-13-7-9-17-11-13/h2-5,7,9,11,15H,6,8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4016 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -2.65888	SlogP: 3.35537	Reactive groups: 0

Topological Properties
Globularity: 0.0341816	Sterimol/B1: 2.54386	Sterimol/B2: 3.32166	Sterimol/B3: 3.8
Sterimol/B4: 4.73206	Sterimol/L: 17.6656

Surface and Volume Properties
Accessible surface: 515.362	Positive charged surface: 317.862	Negative charged surface: 197.5	Volume: 252.5
Hydrophobic surface: 482.62	Hydrophilic surface: 32.742

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

MMs00407313
ASINEX-ZINC04942910