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MMsINC code: MMs03514739

Type: Neutral
Formula: C₁₆H₁₉NS

SMILES:

S(C(C)(c1ccccc1)c1ccccc1)CCN

InChI:

InChI=1/C16H19NS/c1-16(18-13-12-17,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11H,12-13,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4382 kcal/mol

Physical Properties
Molecular Weight: 257.401 g/mol	logS: -4.13679	SlogP: 3.9535	Reactive groups: 0

Topological Properties
Globularity: 0.191486	Sterimol/B1: 2.02033	Sterimol/B2: 4.20004	Sterimol/B3: 6.03872
Sterimol/B4: 6.7451	Sterimol/L: 13.7454

Surface and Volume Properties
Accessible surface: 494.961	Positive charged surface: 316.466	Negative charged surface: 178.496	Volume: 268.5
Hydrophobic surface: 398.49	Hydrophilic surface: 96.471

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

MMs03514740
PUBCHEM-ZINC06050118