MMsINC Database Search


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MMsINC code: MMs03369102

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C18H23NO2S/c1-14(2)18(13-16-7-5-4-6-8-16)19-22(20,21)17-11-9-15(3)10-12-17/h4-12,14,18-19H,13H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6273 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -4.2569	SlogP: 3.54059	Reactive groups: 0

Topological Properties
Globularity: 0.155089	Sterimol/B1: 3.38793	Sterimol/B2: 4.33056	Sterimol/B3: 4.59867
Sterimol/B4: 5.31286	Sterimol/L: 15.5107

Surface and Volume Properties
Accessible surface: 552.869	Positive charged surface: 311.366	Negative charged surface: 241.503	Volume: 316.25
Hydrophobic surface: 457.476	Hydrophilic surface: 95.393

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.