MMsINC Database Search


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MMsINC code: MMs02977457

Type: Neutral
Formula: C₁₆H₂₅NO₃S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(OCCC)cc1

InChI:

InChI=1/C16H25NO3S/c1-4-9-20-15-5-7-16(8-6-15)21(18,19)17-11-13(2)10-14(3)12-17/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.891 kcal/mol

Physical Properties
Molecular Weight: 311.446 g/mol	logS: -3.03549	SlogP: 3.142	Reactive groups: 0

Topological Properties
Globularity: 0.0631913	Sterimol/B1: 2.91341	Sterimol/B2: 4.06644	Sterimol/B3: 5.33052
Sterimol/B4: 5.54403	Sterimol/L: 17.352

Surface and Volume Properties
Accessible surface: 578.709	Positive charged surface: 388.971	Negative charged surface: 189.738	Volume: 306
Hydrophobic surface: 454.585	Hydrophilic surface: 124.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.