MMsINC Database Search


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MMsINC code: MMs02374601

Type: Neutral
Formula: C₂₁H₂₅NO₂S

SMILES:

S(\C=C\C(=O)N(Cc1cc(OC)ccc1)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C21H25NO2S/c1-21(2,3)22(16-17-9-8-10-18(15-17)24-4)20(23)13-14-25-19-11-6-5-7-12-19/h5-15H,16H2,1-4H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.553 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -5.54534	SlogP: 5.3947	Reactive groups: 0

Topological Properties
Globularity: 0.082693	Sterimol/B1: 3.07445	Sterimol/B2: 3.68178	Sterimol/B3: 4.36285
Sterimol/B4: 7.84867	Sterimol/L: 18.1205

Surface and Volume Properties
Accessible surface: 638.468	Positive charged surface: 382.728	Negative charged surface: 255.74	Volume: 360.375
Hydrophobic surface: 517.558	Hydrophilic surface: 120.91

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.