MMsINC Database Search


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MMsINC code: MMs03884785

Type: Neutral
Formula: C₂₂H₁₉N₃O₂S

SMILES:

s1c(ccc1C(=O)Nc1cc(ccc1)C(=O)C)-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C22H19N3O2S/c1-3-25-18-10-5-4-9-17(18)24-21(25)19-11-12-20(28-19)22(27)23-16-8-6-7-15(13-16)14(2)26/h4-13H,3H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8858 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -6.76919	SlogP: 5.506	Reactive groups: 0

Topological Properties
Globularity: 0.0312203	Sterimol/B1: 2.00961	Sterimol/B2: 2.41079	Sterimol/B3: 5.18134
Sterimol/B4: 6.64781	Sterimol/L: 20.845

Surface and Volume Properties
Accessible surface: 659.855	Positive charged surface: 360.589	Negative charged surface: 299.266	Volume: 365.625
Hydrophobic surface: 535.643	Hydrophilic surface: 124.212

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

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Ions/Tautomers related molecules: no related molecules available.