MMsINC Database Search


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MMsINC code: MMs01389552

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NC1CCN(CC1)Cc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H24N2O2S/c25-27(26,22-11-10-19-8-4-5-9-20(19)16-22)23-21-12-14-24(15-13-21)17-18-6-2-1-3-7-18/h1-11,16,21,23H,12-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6359 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.31891	SlogP: 4.0491	Reactive groups: 0

Topological Properties
Globularity: 0.144236	Sterimol/B1: 2.83065	Sterimol/B2: 2.99656	Sterimol/B3: 5.27807
Sterimol/B4: 8.76894	Sterimol/L: 14.0466

Surface and Volume Properties
Accessible surface: 637.966	Positive charged surface: 368.34	Negative charged surface: 261.036	Volume: 367.25
Hydrophobic surface: 550.792	Hydrophilic surface: 87.174

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01389553
ENAMINE-ZINC03350963