MMsINC Database Search


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MMsINC code: MMs01048787

Type: Neutral
Formula: C₂₃H₂₇N₃O₃S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C23H27N3O3S/c1-4-25(5-2)23(28)15-26-14-21(17-10-6-8-12-19(17)26)30-16-22(27)24-18-11-7-9-13-20(18)29-3/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)=100.115 kcal/mol

Physical Properties
Molecular Weight: 425.553 g/mol	logS: -5.358	SlogP: 4.5155	Reactive groups: 0

Topological Properties
Globularity: 0.0447464	Sterimol/B1: 2.38997	Sterimol/B2: 2.46703	Sterimol/B3: 5.92706
Sterimol/B4: 10.7793	Sterimol/L: 19.6511

Surface and Volume Properties
Accessible surface: 744.157	Positive charged surface: 484.371	Negative charged surface: 254.21	Volume: 416.375
Hydrophobic surface: 594.418	Hydrophilic surface: 149.739

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.