MMsINC Database Search


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MMsINC code: MMs03228737

Type: Neutral
Formula: C₁₈H₁₈N₂S

SMILES:

S=C1N(c2c(N1CC(C)=C)cccc2)Cc1ccccc1

InChI:

InChI=1/C18H18N2S/c1-14(2)12-19-16-10-6-7-11-17(16)20(18(19)21)13-15-8-4-3-5-9-15/h3-11H,1,12-13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8956 kcal/mol

Physical Properties
Molecular Weight: 294.422 g/mol	logS: -5.36617	SlogP: 4.6406	Reactive groups: 0

Topological Properties
Globularity: 0.0947067	Sterimol/B1: 3.48999	Sterimol/B2: 3.7009	Sterimol/B3: 4.84142
Sterimol/B4: 6.23108	Sterimol/L: 14.2894

Surface and Volume Properties
Accessible surface: 522.922	Positive charged surface: 292.731	Negative charged surface: 230.191	Volume: 299.75
Hydrophobic surface: 427.592	Hydrophilic surface: 95.33

Pharmacophoric Properties
Hydrogen bond donors: 0	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.