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MMsINC code: MMs01037110

Type: Neutral
Formula: C₂₃H₂₆N₂O₂S

SMILES:

S(=O)(=O)(NCC(N(Cc1ccccc1)CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H26N2O2S/c1-2-25(19-20-12-6-3-7-13-20)23(21-14-8-4-9-15-21)18-24-28(26,27)22-16-10-5-11-17-22/h3-17,23-24H,2,18-19H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2962 kcal/mol

Physical Properties
Molecular Weight: 394.539 g/mol	logS: -4.98376	SlogP: 4.5902	Reactive groups: 0

Topological Properties
Globularity: 0.202991	Sterimol/B1: 2.03027	Sterimol/B2: 6.46626	Sterimol/B3: 6.90934
Sterimol/B4: 7.5448	Sterimol/L: 16.0656

Surface and Volume Properties
Accessible surface: 657.456	Positive charged surface: 357.593	Negative charged surface: 299.864	Volume: 388.375
Hydrophobic surface: 574.087	Hydrophilic surface: 83.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01037111
CHEMDIV-ZINC06809527