MMsINC Database Search


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MMsINC code: MMs00837459

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

S(CC(=O)N1CCCCC1)c1c2ncccc2ccc1

InChI:

InChI=1/C16H18N2OS/c19-15(18-10-2-1-3-11-18)12-20-14-8-4-6-13-7-5-9-17-16(13)14/h4-9H,1-3,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2411 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -3.81555	SlogP: 3.3394	Reactive groups: 0

Topological Properties
Globularity: 0.0230878	Sterimol/B1: 2.53294	Sterimol/B2: 2.86243	Sterimol/B3: 3.15889
Sterimol/B4: 6.93264	Sterimol/L: 16.3704

Surface and Volume Properties
Accessible surface: 520.886	Positive charged surface: 348.04	Negative charged surface: 167.31	Volume: 279.875
Hydrophobic surface: 445.263	Hydrophilic surface: 75.623

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.