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MMsINC code: MMs03042823

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(C)c1ccccc1-c1[nH]c2c(c1CCCCN)c(ccc2C)C(O)=O

InChI:

InChI=1/C21H24N2O2S/c1-13-10-11-16(21(24)25)18-15(8-5-6-12-22)20(23-19(13)18)14-7-3-4-9-17(14)26-2/h3-4,7,9-11,23H,5-6,8,12,22H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4208 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.35116	SlogP: 4.84479	Reactive groups: 0

Topological Properties
Globularity: 0.287875	Sterimol/B1: 3.65554	Sterimol/B2: 4.22734	Sterimol/B3: 6.59669
Sterimol/B4: 7.70571	Sterimol/L: 13.3985

Surface and Volume Properties
Accessible surface: 628.443	Positive charged surface: 405.618	Negative charged surface: 219.492	Volume: 361.875
Hydrophobic surface: 456.996	Hydrophilic surface: 171.447

Pharmacophoric Properties
Hydrogen bond donors: 4	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.