MMsINC Database Search


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MMsINC code: MMs00853783

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C18H23NO2S/c1-14(2)12-16-8-10-18(11-9-16)22(20,21)19-13-17-6-4-15(3)5-7-17/h4-11,14,19H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5184 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -5.48426	SlogP: 3.93839	Reactive groups: 0

Topological Properties
Globularity: 0.0518274	Sterimol/B1: 2.6497	Sterimol/B2: 3.46688	Sterimol/B3: 3.97191
Sterimol/B4: 6.18681	Sterimol/L: 18.9361

Surface and Volume Properties
Accessible surface: 594.191	Positive charged surface: 347.566	Negative charged surface: 246.625	Volume: 315.25
Hydrophobic surface: 472.589	Hydrophilic surface: 121.602

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.