MMsINC Database Search


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MMsINC code: MMs00606712

Type: Neutral
Formula: C₁₄H₁₉NOS

SMILES:

s1cccc1CC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C14H19NOS/c16-14(11-13-7-4-10-17-13)15-9-8-12-5-2-1-3-6-12/h4-5,7,10H,1-3,6,8-9,11H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8979 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -3.3665	SlogP: 3.29727	Reactive groups: 0

Topological Properties
Globularity: 0.0674572	Sterimol/B1: 2.56851	Sterimol/B2: 3.47948	Sterimol/B3: 3.68795
Sterimol/B4: 4.79754	Sterimol/L: 16.4007

Surface and Volume Properties
Accessible surface: 513.975	Positive charged surface: 339.003	Negative charged surface: 174.972	Volume: 256
Hydrophobic surface: 457.831	Hydrophilic surface: 56.144

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: no related molecules available.