MMsINC Database Search


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MMsINC code: MMs03510718

Type: Neutral
Formula: C₂₃H₂₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCC(Nc2cc(ccc2C)C)CC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H26N2O2S/c1-17-7-8-18(2)23(15-17)24-21-11-13-25(14-12-21)28(26,27)22-10-9-19-5-3-4-6-20(19)16-22/h3-10,15-16,21,24H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.608 kcal/mol

Physical Properties
Molecular Weight: 394.539 g/mol	logS: -5.95389	SlogP: 4.72184	Reactive groups: 0

Topological Properties
Globularity: 0.067501	Sterimol/B1: 2.02272	Sterimol/B2: 3.71852	Sterimol/B3: 5.12675
Sterimol/B4: 8.3211	Sterimol/L: 19.0516

Surface and Volume Properties
Accessible surface: 666.234	Positive charged surface: 394.102	Negative charged surface: 262.33	Volume: 382.25
Hydrophobic surface: 607.32	Hydrophilic surface: 58.914

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.