MMsINC Database Search


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MMsINC code: MMs02589573

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H19NO2S/c1-13(2)15-8-10-16(11-9-15)20(18,19)17-12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2836 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -4.49512	SlogP: 3.5549	Reactive groups: 0

Topological Properties
Globularity: 0.0786633	Sterimol/B1: 2.72707	Sterimol/B2: 4.25861	Sterimol/B3: 4.47392
Sterimol/B4: 5.07068	Sterimol/L: 16.4251

Surface and Volume Properties
Accessible surface: 544.867	Positive charged surface: 306.427	Negative charged surface: 238.44	Volume: 282.875
Hydrophobic surface: 420.804	Hydrophilic surface: 124.063

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.