MMsINC Database Search


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MMsINC code: MMs02335851

Type: Neutral
Formula: C₂₁H₁₉NO₂S

SMILES:

S(=O)(=O)(NC)c1ccccc1C=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H19NO2S/c1-22-25(23,24)21-15-9-8-14-19(21)16-20(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7259 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -5.56108	SlogP: 4.00089	Reactive groups: 0

Topological Properties
Globularity: 0.275898	Sterimol/B1: 2.38676	Sterimol/B2: 2.72146	Sterimol/B3: 5.95858
Sterimol/B4: 8.65625	Sterimol/L: 13.8961

Surface and Volume Properties
Accessible surface: 562.262	Positive charged surface: 321.603	Negative charged surface: 240.659	Volume: 338.5
Hydrophobic surface: 487.983	Hydrophilic surface: 74.279

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.