MMsINC Database Search


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MMsINC code: MMs00373144

Type: Neutral
Formula: C₂₂H₂₂N₄OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1nnc(n1CC=C)Cc1ccccc1

InChI:

InChI=1/C22H22N4OS/c1-2-13-26-20(15-17-8-4-3-5-9-17)23-24-22(26)28-16-21(27)25-14-12-18-10-6-7-11-19(18)25/h2-11H,1,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7911 kcal/mol

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -5.70582	SlogP: 4.00264	Reactive groups: 0

Topological Properties
Globularity: 0.0660897	Sterimol/B1: 2.22831	Sterimol/B2: 2.98215	Sterimol/B3: 4.92736
Sterimol/B4: 10.0007	Sterimol/L: 17.1485

Surface and Volume Properties
Accessible surface: 673.949	Positive charged surface: 390.852	Negative charged surface: 283.096	Volume: 378.5
Hydrophobic surface: 526.426	Hydrophilic surface: 147.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.