MMsINC Database Search


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MMsINC code: MMs02652518

Type: Neutral
Formula: C₁₉H₁₇NO₂S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H17NO2S/c1-20(18-10-6-3-7-11-18)23(21,22)19-14-12-17(13-15-19)16-8-4-2-5-9-16/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8468 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -5.54868	SlogP: 4.1787	Reactive groups: 0

Topological Properties
Globularity: 0.0506007	Sterimol/B1: 2.21779	Sterimol/B2: 2.43375	Sterimol/B3: 5.04584
Sterimol/B4: 7.08189	Sterimol/L: 17.0302

Surface and Volume Properties
Accessible surface: 550.859	Positive charged surface: 277.794	Negative charged surface: 262.095	Volume: 309.125
Hydrophobic surface: 494.708	Hydrophilic surface: 56.151

Pharmacophoric Properties
Hydrogen bond donors: 0	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.