MMsINC Database Search


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MMsINC code: MMs01710856

Type: Neutral
Formula: C₁₈H₂₂N₂OS

SMILES:

S(CC(=O)NCC1CCCCC1)c1c2ncccc2ccc1

InChI:

InChI=1/C18H22N2OS/c21-17(20-12-14-6-2-1-3-7-14)13-22-16-10-4-8-15-9-5-11-19-18(15)16/h4-5,8-11,14H,1-3,6-7,12-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7733 kcal/mol

Physical Properties
Molecular Weight: 314.453 g/mol	logS: -5.34176	SlogP: 4.0234	Reactive groups: 0

Topological Properties
Globularity: 0.0191291	Sterimol/B1: 2.52592	Sterimol/B2: 2.67917	Sterimol/B3: 3.57142
Sterimol/B4: 6.92209	Sterimol/L: 19.1057

Surface and Volume Properties
Accessible surface: 585.614	Positive charged surface: 401.587	Negative charged surface: 178.492	Volume: 313.875
Hydrophobic surface: 497.573	Hydrophilic surface: 88.041

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.