MMsINC Database Search


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MMsINC code: MMs03346322

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(NCCCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H19NO2S/c18-20(19,16-12-5-2-6-13-16)17-14-8-7-11-15-9-3-1-4-10-15/h1-6,9-10,12-13,17H,7-8,11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2381 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.76922	SlogP: 2.98777	Reactive groups: 0

Topological Properties
Globularity: 0.0727964	Sterimol/B1: 3.2871	Sterimol/B2: 3.49953	Sterimol/B3: 3.85554
Sterimol/B4: 6.01383	Sterimol/L: 16.0698

Surface and Volume Properties
Accessible surface: 553.551	Positive charged surface: 311.595	Negative charged surface: 241.956	Volume: 284.75
Hydrophobic surface: 471.518	Hydrophilic surface: 82.033

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.