MMsINC Database Search


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MMsINC code: MMs01006034

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

s1cccc1Cn1c2ncccc2nc1CCC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C22H20N4O2S/c1-15(27)16-5-2-6-17(13-16)24-21(28)10-9-20-25-19-8-3-11-23-22(19)26(20)14-18-7-4-12-29-18/h2-8,11-13H,9-10,14H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7783 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -5.30955	SlogP: 4.58137	Reactive groups: 0

Topological Properties
Globularity: 0.0802609	Sterimol/B1: 2.57153	Sterimol/B2: 5.67453	Sterimol/B3: 5.68345
Sterimol/B4: 6.29075	Sterimol/L: 18.6893

Surface and Volume Properties
Accessible surface: 691.193	Positive charged surface: 404.509	Negative charged surface: 286.684	Volume: 378.875
Hydrophobic surface: 569.918	Hydrophilic surface: 121.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.