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MMsINC code: MMs03126023

Type: Neutral
Formula: C₂₃H₃₃N₃O₂S

SMILES:

S1CCN(C(=O)CCc2ccccc2)C12CCN(CC2)C(=O)NC1CCCCC1

InChI:

InChI=1/C23H33N3O2S/c27-21(12-11-19-7-3-1-4-8-19)26-17-18-29-23(26)13-15-25(16-14-23)22(28)24-20-9-5-2-6-10-20/h1,3-4,7-8,20H,2,5-6,9-18H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.76 kcal/mol

Physical Properties
Molecular Weight: 415.602 g/mol	logS: -4.49641	SlogP: 4.02897	Reactive groups: 0

Topological Properties
Globularity: 0.0687389	Sterimol/B1: 2.097	Sterimol/B2: 3.76981	Sterimol/B3: 3.93066
Sterimol/B4: 10.0299	Sterimol/L: 19.1524

Surface and Volume Properties
Accessible surface: 704.914	Positive charged surface: 502.415	Negative charged surface: 202.499	Volume: 409.625
Hydrophobic surface: 633.543	Hydrophilic surface: 71.371

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.