MMsINC Database Search


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MMsINC code: MMs02760328

Type: Neutral
Formula: C₂₃H₂₆N₂O₂S

SMILES:

S(=O)(=O)(N(CCc1ncccc1)c1ccc(cc1)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C23H26N2O2S/c1-18(2)20-9-11-22(12-10-20)25(17-15-21-6-4-5-16-24-21)28(26,27)23-13-7-19(3)8-14-23/h4-14,16,18H,15,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.215 kcal/mol

Physical Properties
Molecular Weight: 394.539 g/mol	logS: -5.82473	SlogP: 4.95139	Reactive groups: 0

Topological Properties
Globularity: 0.131081	Sterimol/B1: 2.13607	Sterimol/B2: 2.99745	Sterimol/B3: 5.80442
Sterimol/B4: 13.2431	Sterimol/L: 14.3812

Surface and Volume Properties
Accessible surface: 684.904	Positive charged surface: 409.848	Negative charged surface: 275.055	Volume: 388.5
Hydrophobic surface: 593.358	Hydrophilic surface: 91.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.