MMsINC Database Search


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MMsINC code: MMs00564377

Type: Neutral
Formula: C₁₈H₂₂N₂S

SMILES:

S=C(NCCCc1ccccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H22N2S/c1-20(2)17-12-10-16(11-13-17)18(21)19-14-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-13H,6,9,14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0326 kcal/mol

Physical Properties
Molecular Weight: 298.454 g/mol	logS: -4.72452	SlogP: 3.65047	Reactive groups: 0

Topological Properties
Globularity: 0.0379627	Sterimol/B1: 3.36475	Sterimol/B2: 4.20006	Sterimol/B3: 4.29878
Sterimol/B4: 5.58557	Sterimol/L: 18.7713

Surface and Volume Properties
Accessible surface: 599.535	Positive charged surface: 387.127	Negative charged surface: 212.408	Volume: 315.875
Hydrophobic surface: 528.024	Hydrophilic surface: 71.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.