MMsINC Database Search


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MMsINC code: MMs01986664

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CCCC)c1ccccc1

InChI:

InChI=1/C16H19NO2S/c1-2-3-7-14-10-12-15(13-11-14)17-20(18,19)16-8-5-4-6-9-16/h4-6,8-13,17H,2-3,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2593 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -5.0663	SlogP: 3.82997	Reactive groups: 0

Topological Properties
Globularity: 0.0839157	Sterimol/B1: 3.75712	Sterimol/B2: 3.92774	Sterimol/B3: 4.5289
Sterimol/B4: 4.8314	Sterimol/L: 16.1639

Surface and Volume Properties
Accessible surface: 537.862	Positive charged surface: 321.86	Negative charged surface: 216.003	Volume: 282.5
Hydrophobic surface: 434.257	Hydrophilic surface: 103.605

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.