MMsINC Database Search


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MMsINC code: MMs01621513

Type: Neutral
Formula: C₁₉H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(=O)NC1CCCCC1

InChI:

InChI=1/C19H28N2O4S/c22-19(20-17-4-2-1-3-5-17)11-8-16-6-9-18(10-7-16)26(23,24)21-12-14-25-15-13-21/h6-7,9-10,17H,1-5,8,11-15H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7338 kcal/mol

Physical Properties
Molecular Weight: 380.509 g/mol	logS: -3.15058	SlogP: 2.08897	Reactive groups: 0

Topological Properties
Globularity: 0.026827	Sterimol/B1: 2.51776	Sterimol/B2: 2.96407	Sterimol/B3: 4.49561
Sterimol/B4: 5.08471	Sterimol/L: 20.9731

Surface and Volume Properties
Accessible surface: 661.459	Positive charged surface: 480.8	Negative charged surface: 180.659	Volume: 361.75
Hydrophobic surface: 553.34	Hydrophilic surface: 108.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.