MMsINC Database Search


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MMsINC code: MMs01048792

Type: Neutral
Formula: C₂₃H₂₇N₃O₂S

SMILES:

S(CC(=O)NCc1ccccc1)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C23H27N3O2S/c1-3-25(4-2)23(28)16-26-15-21(19-12-8-9-13-20(19)26)29-17-22(27)24-14-18-10-6-5-7-11-18/h5-13,15H,3-4,14,16-17H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5558 kcal/mol

Physical Properties
Molecular Weight: 409.554 g/mol	logS: -5.25166	SlogP: 4.451	Reactive groups: 0

Topological Properties
Globularity: 0.0553583	Sterimol/B1: 2.25972	Sterimol/B2: 2.45384	Sterimol/B3: 5.5692
Sterimol/B4: 11.0386	Sterimol/L: 18.6854

Surface and Volume Properties
Accessible surface: 737.975	Positive charged surface: 450.907	Negative charged surface: 281.076	Volume: 410.5
Hydrophobic surface: 581.888	Hydrophilic surface: 156.087

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.