MMsINC Database Search


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MMsINC code: MMs01142325

Type: Neutral
Formula: C₂₃H₂₇N₃O₂S

SMILES:

S1CCN(C(=O)c2ccccc2)C12CCN(CC2)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C23H27N3O2S/c1-2-18-8-6-7-11-20(18)24-22(28)25-14-12-23(13-15-25)26(16-17-29-23)21(27)19-9-4-3-5-10-19/h3-11H,2,12-17H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=257.208 kcal/mol

Physical Properties
Molecular Weight: 409.554 g/mol	logS: -5.58143	SlogP: 4.46217	Reactive groups: 0

Topological Properties
Globularity: 0.134966	Sterimol/B1: 2.52093	Sterimol/B2: 5.14285	Sterimol/B3: 6.73157
Sterimol/B4: 7.19505	Sterimol/L: 17.5329

Surface and Volume Properties
Accessible surface: 649.568	Positive charged surface: 409.381	Negative charged surface: 240.187	Volume: 390.625
Hydrophobic surface: 564.541	Hydrophilic surface: 85.027

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.