MMsINC Database Search


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MMsINC code: MMs00961437

Type: Neutral
Formula: C₂₂H₂₀N₂OS

SMILES:

s1c2nc3cc(ccc3cc2cc1C(=O)NCCc1cc(ccc1)C)C

InChI:

InChI=1/C22H20N2OS/c1-14-4-3-5-16(10-14)8-9-23-21(25)20-13-18-12-17-7-6-15(2)11-19(17)24-22(18)26-20/h3-7,10-13H,8-9H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4589 kcal/mol

Physical Properties
Molecular Weight: 360.481 g/mol	logS: -7.31461	SlogP: 5.03881	Reactive groups: 0

Topological Properties
Globularity: 0.0294521	Sterimol/B1: 2.27077	Sterimol/B2: 3.95244	Sterimol/B3: 4.19418
Sterimol/B4: 6.10592	Sterimol/L: 21.8601

Surface and Volume Properties
Accessible surface: 652.061	Positive charged surface: 355.537	Negative charged surface: 286.451	Volume: 353.25
Hydrophobic surface: 576.149	Hydrophilic surface: 75.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.