MMsINC Database Search


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MMsINC code: MMs00845888

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H23NO2S/c1-14(15-8-6-5-7-9-15)19-22(20,21)17-12-10-16(11-13-17)18(2,3)4/h5-14,19H,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3418 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -5.33755	SlogP: 4.1191	Reactive groups: 0

Topological Properties
Globularity: 0.144819	Sterimol/B1: 2.4024	Sterimol/B2: 3.68047	Sterimol/B3: 5.40705
Sterimol/B4: 7.1371	Sterimol/L: 14.1393

Surface and Volume Properties
Accessible surface: 567.006	Positive charged surface: 323.39	Negative charged surface: 243.616	Volume: 316.375
Hydrophobic surface: 428.276	Hydrophilic surface: 138.73

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.