MMsINC Database Search


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MMsINC code: MMs02637909

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(=O)(=O)(CCc1ccc(nc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H23NO2S/c1-14-5-6-15(13-19-14)11-12-22(20,21)17-9-7-16(8-10-17)18(2,3)4/h5-10,13H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3167 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -4.42977	SlogP: 3.70389	Reactive groups: 0

Topological Properties
Globularity: 0.0773121	Sterimol/B1: 2.15061	Sterimol/B2: 3.38387	Sterimol/B3: 3.90636
Sterimol/B4: 7.1066	Sterimol/L: 17.901

Surface and Volume Properties
Accessible surface: 589.56	Positive charged surface: 355.957	Negative charged surface: 233.603	Volume: 315.75
Hydrophobic surface: 472.121	Hydrophilic surface: 117.439

Pharmacophoric Properties
Hydrogen bond donors: 0	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.