MMsINC Database Search


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MMsINC code: MMs01048930

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(Cc1ccccc1)c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2

InChI:

InChI=1/C21H22N2O2S/c24-21(22-10-12-25-13-11-22)15-23-14-20(18-8-4-5-9-19(18)23)26-16-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0347 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -4.71615	SlogP: 4.3252	Reactive groups: 0

Topological Properties
Globularity: 0.0754387	Sterimol/B1: 2.97742	Sterimol/B2: 3.56776	Sterimol/B3: 3.81143
Sterimol/B4: 9.20582	Sterimol/L: 17.3283

Surface and Volume Properties
Accessible surface: 652.645	Positive charged surface: 414.738	Negative charged surface: 231.368	Volume: 358.25
Hydrophobic surface: 575.928	Hydrophilic surface: 76.717

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.