MMsINC Database Search


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MMsINC code: MMs01500223

Type: Neutral
Formula: C₂₂H₂₂N₄OS

SMILES:

S(C(C(=O)N1CCc2c1cccc2)C)c1nnc(n1CC=C)-c1ccccc1

InChI:

InChI=1/C22H22N4OS/c1-3-14-26-20(18-10-5-4-6-11-18)23-24-22(26)28-16(2)21(27)25-15-13-17-9-7-8-12-19(17)25/h3-12,16H,1,13-15H2,2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.37 kcal/mol

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -7.08394	SlogP: 4.46737	Reactive groups: 0

Topological Properties
Globularity: 0.0333846	Sterimol/B1: 2.45018	Sterimol/B2: 3.26565	Sterimol/B3: 5.27213
Sterimol/B4: 6.52316	Sterimol/L: 20.5562

Surface and Volume Properties
Accessible surface: 649.318	Positive charged surface: 366.287	Negative charged surface: 283.031	Volume: 377.875
Hydrophobic surface: 504.758	Hydrophilic surface: 144.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.