MMsINC Database Search


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MMsINC code: MMs00711824

Type: Neutral
Formula: C₂₂H₂₂N₂S

SMILES:

S(C)c1ccccc1NCc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C22H22N2S/c1-3-24-20-10-6-4-8-17(20)18-14-16(12-13-21(18)24)15-23-19-9-5-7-11-22(19)25-2/h4-14,23H,3,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7964 kcal/mol

Physical Properties
Molecular Weight: 346.498 g/mol	logS: -6.32844	SlogP: 6.6812	Reactive groups: 0

Topological Properties
Globularity: 0.126961	Sterimol/B1: 2.34349	Sterimol/B2: 4.62972	Sterimol/B3: 4.92469
Sterimol/B4: 8.30926	Sterimol/L: 17.0525

Surface and Volume Properties
Accessible surface: 631.036	Positive charged surface: 355.315	Negative charged surface: 265.849	Volume: 353.5
Hydrophobic surface: 563.965	Hydrophilic surface: 67.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.