MMsINC Database Search


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MMsINC code: MMs00123006

Type: Neutral
Formula: C₁₉H₁₈N₂S

SMILES:

S1\C(=N\c2ccccc2C)\N(C=C1c1ccccc1)CC=C

InChI:

InChI=1/C19H18N2S/c1-3-13-21-14-18(16-10-5-4-6-11-16)22-19(21)20-17-12-8-7-9-15(17)2/h3-12,14H,1,13H2,2H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.922 kcal/mol

Physical Properties
Molecular Weight: 306.433 g/mol	logS: -4.93944	SlogP: 5.21592	Reactive groups: 0

Topological Properties
Globularity: 0.0782283	Sterimol/B1: 2.13645	Sterimol/B2: 2.26788	Sterimol/B3: 4.74626
Sterimol/B4: 8.21069	Sterimol/L: 16.309

Surface and Volume Properties
Accessible surface: 539.989	Positive charged surface: 290.654	Negative charged surface: 249.335	Volume: 309.75
Hydrophobic surface: 453.273	Hydrophilic surface: 86.716

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.