MMsINC Database Search


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MMsINC code: MMs03085281

Type: Neutral
Formula: C₂₁H₂₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCC2(CCCN(C2)c2ccccc2)CC1)c1ccccc1

InChI:

InChI=1/C21H26N2O2S/c24-26(25,20-10-5-2-6-11-20)23-16-13-21(14-17-23)12-7-15-22(18-21)19-8-3-1-4-9-19/h1-6,8-11H,7,12-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.567 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -4.07584	SlogP: 3.7579	Reactive groups: 0

Topological Properties
Globularity: 0.0721717	Sterimol/B1: 3.80234	Sterimol/B2: 3.98172	Sterimol/B3: 4.38151
Sterimol/B4: 4.57435	Sterimol/L: 18.8425

Surface and Volume Properties
Accessible surface: 610.214	Positive charged surface: 366.61	Negative charged surface: 243.604	Volume: 356.75
Hydrophobic surface: 550.399	Hydrophilic surface: 59.815

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.