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MMsINC code: MMs03058660

Type: Neutral
Formula: C₁₆H₂₀N₂OS

SMILES:

s1cc(cc1)C(N1CCNCC1)c1ccccc1OC

InChI:

InChI=1/C16H20N2OS/c1-19-15-5-3-2-4-14(15)16(13-6-11-20-12-13)18-9-7-17-8-10-18/h2-6,11-12,16-17H,7-10H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.584 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -2.64414	SlogP: 2.8468	Reactive groups: 0

Topological Properties
Globularity: 0.191947	Sterimol/B1: 2.15053	Sterimol/B2: 5.18343	Sterimol/B3: 5.88711
Sterimol/B4: 6.1119	Sterimol/L: 12.4524

Surface and Volume Properties
Accessible surface: 509.959	Positive charged surface: 353.386	Negative charged surface: 156.573	Volume: 283.5
Hydrophobic surface: 476.87	Hydrophilic surface: 33.089

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

MMs03058661
PUBCHEM-ZINC03726609