MMsINC Database Search


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MMsINC code: MMs02977475

Type: Neutral
Formula: C₁₅H₂₃NO₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(OCCC)cc1

InChI:

InChI=1/C15H23NO3S/c1-2-12-19-14-8-10-15(11-9-14)20(17,18)16-13-6-4-3-5-7-13/h8-11,13,16H,2-7,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3232 kcal/mol

Physical Properties
Molecular Weight: 297.419 g/mol	logS: -3.27336	SlogP: 3.0864	Reactive groups: 0

Topological Properties
Globularity: 0.0840677	Sterimol/B1: 2.90269	Sterimol/B2: 3.6494	Sterimol/B3: 4.06244
Sterimol/B4: 7.58386	Sterimol/L: 15.5592

Surface and Volume Properties
Accessible surface: 552.444	Positive charged surface: 371.609	Negative charged surface: 180.834	Volume: 286.5
Hydrophobic surface: 446.542	Hydrophilic surface: 105.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.