MMsINC Database Search


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MMsINC code: MMs02555368

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(C)c(cc1C)C

InChI:

InChI=1/C16H19NO2S/c1-12-10-14(3)16(11-13(12)2)20(18,19)17(4)15-8-6-5-7-9-15/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1395 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -4.23061	SlogP: 3.43696	Reactive groups: 0

Topological Properties
Globularity: 0.125945	Sterimol/B1: 2.46048	Sterimol/B2: 4.83973	Sterimol/B3: 5.28743
Sterimol/B4: 5.4981	Sterimol/L: 13.5905

Surface and Volume Properties
Accessible surface: 489.959	Positive charged surface: 272.981	Negative charged surface: 216.978	Volume: 278.5
Hydrophobic surface: 438.254	Hydrophilic surface: 51.705

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.