MMsINC Database Search


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MMsINC code: MMs02026020

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C16H19NO2S/c1-3-14-10-12-16(13-11-14)20(18,19)17(4-2)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6286 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -4.43865	SlogP: 3.46417	Reactive groups: 0

Topological Properties
Globularity: 0.101689	Sterimol/B1: 3.812	Sterimol/B2: 4.0312	Sterimol/B3: 4.54061
Sterimol/B4: 5.61491	Sterimol/L: 14.4989

Surface and Volume Properties
Accessible surface: 521.385	Positive charged surface: 308.703	Negative charged surface: 212.682	Volume: 286.5
Hydrophobic surface: 432.412	Hydrophilic surface: 88.973

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.