MMsINC Database Search


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MMsINC code: MMs01048777

Type: Neutral
Formula: C₂₃H₂₇N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1C)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C23H27N3O2S/c1-4-25(5-2)23(28)15-26-14-21(18-11-7-9-13-20(18)26)29-16-22(27)24-19-12-8-6-10-17(19)3/h6-14H,4-5,15-16H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5249 kcal/mol

Physical Properties
Molecular Weight: 409.554 g/mol	logS: -5.46809	SlogP: 4.81532	Reactive groups: 0

Topological Properties
Globularity: 0.0517044	Sterimol/B1: 2.18157	Sterimol/B2: 2.40244	Sterimol/B3: 5.48492
Sterimol/B4: 11.0395	Sterimol/L: 19.7355

Surface and Volume Properties
Accessible surface: 724.637	Positive charged surface: 437.298	Negative charged surface: 281.42	Volume: 409
Hydrophobic surface: 587.875	Hydrophilic surface: 136.762

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.