MMsINC Database Search


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MMsINC code: MMs00398312

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

s1cccc1CNCC(=O)Nc1cc2CCCc2cc1

InChI:

InChI=1/C16H18N2OS/c19-16(11-17-10-15-5-2-8-20-15)18-14-7-6-12-3-1-4-13(12)9-14/h2,5-9,17H,1,3-4,10-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7308 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -4.2895	SlogP: 3.23144	Reactive groups: 0

Topological Properties
Globularity: 0.0353205	Sterimol/B1: 2.43593	Sterimol/B2: 3.00845	Sterimol/B3: 4.59863
Sterimol/B4: 4.69806	Sterimol/L: 18.2636

Surface and Volume Properties
Accessible surface: 558.064	Positive charged surface: 346.082	Negative charged surface: 211.981	Volume: 278.5
Hydrophobic surface: 489.842	Hydrophilic surface: 68.222

Pharmacophoric Properties
Hydrogen bond donors: 2	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.