MMsINC Database Search


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MMsINC code: MMs00964831

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

s1cc(c2CCCCCc12)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H18N2OS/c19-16(18-10-12-5-4-8-17-9-12)14-11-20-15-7-3-1-2-6-13(14)15/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7426 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -3.29855	SlogP: 3.60834	Reactive groups: 0

Topological Properties
Globularity: 0.0520438	Sterimol/B1: 2.57663	Sterimol/B2: 4.19156	Sterimol/B3: 4.51928
Sterimol/B4: 4.62197	Sterimol/L: 16.5688

Surface and Volume Properties
Accessible surface: 521.542	Positive charged surface: 347.987	Negative charged surface: 173.554	Volume: 277.75
Hydrophobic surface: 467.769	Hydrophilic surface: 53.773

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: no related molecules available.