MMsINC Database Search


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MMsINC code: MMs02324253

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

S(=O)(=O)(N(C)C)C=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO2S/c1-17(2)20(18,19)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8766 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -3.29254	SlogP: 2.78449	Reactive groups: 0

Topological Properties
Globularity: 0.223053	Sterimol/B1: 2.34878	Sterimol/B2: 3.57015	Sterimol/B3: 4.66043
Sterimol/B4: 8.85721	Sterimol/L: 12.9499

Surface and Volume Properties
Accessible surface: 507.633	Positive charged surface: 330.184	Negative charged surface: 177.449	Volume: 279.5
Hydrophobic surface: 469.074	Hydrophilic surface: 38.559

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.