MMsINC Database Search


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MMsINC code: MMs03789414

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(cc1C)C)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.153 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.6813	SlogP: 3.96754	Reactive groups: 0

Topological Properties
Globularity: 0.12029	Sterimol/B1: 2.24435	Sterimol/B2: 4.12162	Sterimol/B3: 4.35076
Sterimol/B4: 8.92164	Sterimol/L: 15.2129

Surface and Volume Properties
Accessible surface: 631.672	Positive charged surface: 374.592	Negative charged surface: 248.544	Volume: 367.125
Hydrophobic surface: 564.375	Hydrophilic surface: 67.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.