MMsINC Database Search


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MMsINC code: MMs00379019

Type: Neutral
Formula: C₂₃H₂₄N₂O₂S

SMILES:

S(CC(=O)Nc1ccccc1OCC)c1nc2c(cc1C)cc1CCCc1c2

InChI:

InChI=1/C23H24N2O2S/c1-3-27-21-10-5-4-9-19(21)24-22(26)14-28-23-15(2)11-18-12-16-7-6-8-17(16)13-20(18)25-23/h4-5,9-13H,3,6-8,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.122 kcal/mol

Physical Properties
Molecular Weight: 392.523 g/mol	logS: -7.20159	SlogP: 5.16136	Reactive groups: 0

Topological Properties
Globularity: 0.0197454	Sterimol/B1: 2.22609	Sterimol/B2: 2.38507	Sterimol/B3: 4.09292
Sterimol/B4: 10.3918	Sterimol/L: 19.0343

Surface and Volume Properties
Accessible surface: 705.155	Positive charged surface: 462.893	Negative charged surface: 237.127	Volume: 382.375
Hydrophobic surface: 594.989	Hydrophilic surface: 110.166

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.