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MMsINC code: MMs01297113

Type: Neutral
Formula: C₂₃H₂₆N₂O₂S

SMILES:

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

InChI:

InChI=1/C23H26N2O2S/c1-23(21-14-8-4-9-15-21,25(2)18-20-12-6-3-7-13-20)19-24-28(26,27)22-16-10-5-11-17-22/h3-17,24H,18-19H2,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.855 kcal/mol

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

Topological Properties
Globularity: 0.249541	Sterimol/B1: 2.17407	Sterimol/B2: 5.73101	Sterimol/B3: 6.6902
Sterimol/B4: 7.11533	Sterimol/L: 14.0455

Surface and Volume Properties
Accessible surface: 649.91	Positive charged surface: 348.183	Negative charged surface: 301.727	Volume: 384.5
Hydrophobic surface: 561.777	Hydrophilic surface: 88.133

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

MMs01297114
ENAMINE-ZINC03179549