MMsINC Database Search


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MMsINC code: MMs00281285

Type: Neutral
Formula: C₂₅H₂₃N₂S+

SMILES:

s1c(c([n+](CC)c1\C=C\Nc1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H22N2S/c1-2-27-23(18-19-26-22-16-10-5-11-17-22)28-25(21-14-8-4-9-15-21)24(27)20-12-6-3-7-13-20/h3-19H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.403 kcal/mol

Physical Properties
Molecular Weight: 383.539 g/mol	logS: -6.91045	SlogP: 6.7387	Reactive groups: 0

Topological Properties
Globularity: 0.0429407	Sterimol/B1: 2.01879	Sterimol/B2: 2.57418	Sterimol/B3: 4.75592
Sterimol/B4: 9.44086	Sterimol/L: 18.2823

Surface and Volume Properties
Accessible surface: 671.337	Positive charged surface: 377.026	Negative charged surface: 294.311	Volume: 393.875
Hydrophobic surface: 619.547	Hydrophilic surface: 51.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.