MMsINC Database Search


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MMsINC code: MMs00225605

Type: Neutral
Formula: C₂₂H₂₄N₂OS

SMILES:

S(CC(=O)NCCc1ccccc1)c1nc2c(cc1C)c(cc(c2)C)C

InChI:

InChI=1/C22H24N2OS/c1-15-11-16(2)19-13-17(3)22(24-20(19)12-15)26-14-21(25)23-10-9-18-7-5-4-6-8-18/h4-8,11-13H,9-10,14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8184 kcal/mol

Physical Properties
Molecular Weight: 364.513 g/mol	logS: -6.41633	SlogP: 4.61103	Reactive groups: 0

Topological Properties
Globularity: 0.0218236	Sterimol/B1: 1.969	Sterimol/B2: 3.61661	Sterimol/B3: 3.61825
Sterimol/B4: 9.6331	Sterimol/L: 21.2603

Surface and Volume Properties
Accessible surface: 684.941	Positive charged surface: 416.051	Negative charged surface: 263.58	Volume: 371.75
Hydrophobic surface: 594.213	Hydrophilic surface: 90.728

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.