MMsINC Database Search


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MMsINC code: MMs03303879

Type: Neutral
Formula: C₂₁H₁₇NS

SMILES:

S(Cc1c2c(ccc1C)cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C21H17NS/c1-15-11-12-16-6-2-3-9-18(16)19(15)14-23-20-10-4-7-17-8-5-13-22-21(17)20/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.067 kcal/mol

Physical Properties
Molecular Weight: 315.44 g/mol	logS: -7.11452	SlogP: 6.25512	Reactive groups: 0

Topological Properties
Globularity: 0.133173	Sterimol/B1: 2.38636	Sterimol/B2: 4.67359	Sterimol/B3: 5.28
Sterimol/B4: 8.37448	Sterimol/L: 15.6343

Surface and Volume Properties
Accessible surface: 555.159	Positive charged surface: 308.34	Negative charged surface: 232.249	Volume: 315.125
Hydrophobic surface: 517.947	Hydrophilic surface: 37.212

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.