MMsINC Database Search


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MMsINC code: MMs03584335

Type: Neutral
Formula: C₂₀H₂₂N₂S

SMILES:

S(C)c1ccccc1\N=C\C=C\1/N(c2c(cccc2)C/1(C)C)C

InChI:

InChI=1/C20H22N2S/c1-20(2)15-9-5-7-11-17(15)22(3)19(20)13-14-21-16-10-6-8-12-18(16)23-4/h5-14H,1-4H3/b19-13-,21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.713 kcal/mol

Physical Properties
Molecular Weight: 322.476 g/mol	logS: -5.44365	SlogP: 5.4223	Reactive groups: 0

Topological Properties
Globularity: 0.074763	Sterimol/B1: 2.10338	Sterimol/B2: 3.07056	Sterimol/B3: 5.52762
Sterimol/B4: 6.26863	Sterimol/L: 16.6118

Surface and Volume Properties
Accessible surface: 594.816	Positive charged surface: 353.938	Negative charged surface: 240.878	Volume: 331.75
Hydrophobic surface: 511.214	Hydrophilic surface: 83.602

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.