MMsINC Database Search


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MMsINC code: MMs01967013

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

s1cc(nc1-c1cc(ncc1)CCC)-c1ccc(OC)cc1

InChI:

InChI=1/C18H18N2OS/c1-3-4-15-11-14(9-10-19-15)18-20-17(12-22-18)13-5-7-16(21-2)8-6-13/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0273 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -5.15797	SlogP: 4.83317	Reactive groups: 0

Topological Properties
Globularity: 0.010751	Sterimol/B1: 2.53477	Sterimol/B2: 3.48621	Sterimol/B3: 3.7791
Sterimol/B4: 5.5305	Sterimol/L: 20.3645

Surface and Volume Properties
Accessible surface: 586.133	Positive charged surface: 378.417	Negative charged surface: 207.716	Volume: 307.375
Hydrophobic surface: 531.869	Hydrophilic surface: 54.264

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.