MMsINC Database Search


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MMsINC code: MMs02410560

Type: Neutral
Formula: C₂₂H₂₀N₃S+

SMILES:

s1c2[n+](cc1-c1ccccc1)ccc(n2)\C=C/c1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.22 kcal/mol

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

Topological Properties
Globularity: 0.0553763	Sterimol/B1: 2.29722	Sterimol/B2: 2.66862	Sterimol/B3: 4.27314
Sterimol/B4: 10.5383	Sterimol/L: 14.9896

Surface and Volume Properties
Accessible surface: 595.499	Positive charged surface: 397.126	Negative charged surface: 198.373	Volume: 354.375
Hydrophobic surface: 564.672	Hydrophilic surface: 30.827

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.