MMsINC Database Search


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MMsINC code: MMs03232843

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(C)C)c1ccccc1

InChI:

InChI=1/C17H21NO2S/c1-14(2)17(13-15-9-5-3-6-10-15)18-21(19,20)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.048 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -3.78298	SlogP: 3.23217	Reactive groups: 0

Topological Properties
Globularity: 0.195505	Sterimol/B1: 2.18807	Sterimol/B2: 3.51159	Sterimol/B3: 4.47241
Sterimol/B4: 7.48126	Sterimol/L: 14.5755

Surface and Volume Properties
Accessible surface: 519.065	Positive charged surface: 285.183	Negative charged surface: 233.883	Volume: 300.375
Hydrophobic surface: 426.239	Hydrophilic surface: 92.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.