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MMsINC code: MMs02849856

Type: Neutral
Formula: C₁₄H₂₂N₂OS

SMILES:

S(CC(=O)Nc1ccccc1)CCN(CC)CC

InChI:

InChI=1/C14H22N2OS/c1-3-16(4-2)10-11-18-12-14(17)15-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3475 kcal/mol

Physical Properties
Molecular Weight: 266.409 g/mol	logS: -3.13116	SlogP: 2.7001	Reactive groups: 0

Topological Properties
Globularity: 0.0206462	Sterimol/B1: 2.20192	Sterimol/B2: 2.52676	Sterimol/B3: 3.75833
Sterimol/B4: 6.55296	Sterimol/L: 17.8679

Surface and Volume Properties
Accessible surface: 553.738	Positive charged surface: 374.667	Negative charged surface: 179.071	Volume: 276.5
Hydrophobic surface: 434.617	Hydrophilic surface: 119.121

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

MMs02849857
PUBCHEM-ZINC02012123