MMsINC Database Search


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MMsINC code: MMs03387386

Type: Neutral
Formula: C₂₂H₂₂N₃OS+

SMILES:

s1c(ccc1C(=O)N(Cc1ccccc1)C)-c1[n+](c2c([nH]1)cccc2)CC

InChI:

InChI=1/C22H21N3OS/c1-3-25-18-12-8-7-11-17(18)23-21(25)19-13-14-20(27-19)22(26)24(2)15-16-9-5-4-6-10-16/h4-14H,3,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.724 kcal/mol

Physical Properties
Molecular Weight: 376.504 g/mol	logS: -6.27058	SlogP: 5.0088	Reactive groups: 0

Topological Properties
Globularity: 0.0838643	Sterimol/B1: 2.50623	Sterimol/B2: 2.82916	Sterimol/B3: 6.0028
Sterimol/B4: 6.91965	Sterimol/L: 18.3771

Surface and Volume Properties
Accessible surface: 627.938	Positive charged surface: 399.97	Negative charged surface: 227.969	Volume: 367.75
Hydrophobic surface: 526.141	Hydrophilic surface: 101.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.