MMsINC Database Search


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MMsINC code: MMs01993998

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(cc2)CC)c1N1CCCCC1)c1ccccc1

InChI:

InChI=1/C22H24N2O2S/c1-2-17-11-12-20-19(15-17)22(24-13-7-4-8-14-24)21(16-23-20)27(25,26)18-9-5-3-6-10-18/h3,5-6,9-12,15-16H,2,4,7-8,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.636 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.60867	SlogP: 4.62027	Reactive groups: 0

Topological Properties
Globularity: 0.164879	Sterimol/B1: 3.9196	Sterimol/B2: 4.58215	Sterimol/B3: 4.97543
Sterimol/B4: 6.33903	Sterimol/L: 14.4096

Surface and Volume Properties
Accessible surface: 575.34	Positive charged surface: 357.374	Negative charged surface: 214.91	Volume: 360.875
Hydrophobic surface: 474.926	Hydrophilic surface: 100.414

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.