MMsINC Database Search


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MMsINC code: MMs01596185

Type: Neutral
Formula: C₂₂H₂₀N₃S+

SMILES:

s1cc[n+]2c1nc(cc2-c1ccccc1)\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H20N3S/c1-24(2)20-12-9-17(10-13-20)8-11-19-16-21(18-6-4-3-5-7-18)25-14-15-26-22(25)23-19/h3-16H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.255 kcal/mol

Physical Properties
Molecular Weight: 358.489 g/mol	logS: -6.411	SlogP: 4.7852	Reactive groups: 0

Topological Properties
Globularity: 0.00844471	Sterimol/B1: 2.729	Sterimol/B2: 2.78414	Sterimol/B3: 5.78229
Sterimol/B4: 5.78288	Sterimol/L: 19.3066

Surface and Volume Properties
Accessible surface: 642.809	Positive charged surface: 376.633	Negative charged surface: 262.189	Volume: 357.125
Hydrophobic surface: 612.756	Hydrophilic surface: 30.053

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.