MMsINC Database Search


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MMsINC code: MMs02915417

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(NCCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H17NO2S/c17-19(18,15-11-5-2-6-12-15)16-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12,16H,7,10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.948 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.254	SlogP: 2.59767	Reactive groups: 0

Topological Properties
Globularity: 0.0796191	Sterimol/B1: 3.29584	Sterimol/B2: 3.35004	Sterimol/B3: 4.30985
Sterimol/B4: 5.04777	Sterimol/L: 15.9354

Surface and Volume Properties
Accessible surface: 529.072	Positive charged surface: 284.542	Negative charged surface: 244.53	Volume: 264.625
Hydrophobic surface: 446.843	Hydrophilic surface: 82.229

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.