MMsINC Database Search


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MMsINC code: MMs00327111

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C16H24N2O4S/c1-2-9-17-23(20,21)15-6-3-14(4-7-15)5-8-16(19)18-10-12-22-13-11-18/h3-4,6-7,17H,2,5,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7273 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.02685	SlogP: 1.16627	Reactive groups: 0

Topological Properties
Globularity: 0.039928	Sterimol/B1: 2.21833	Sterimol/B2: 3.4238	Sterimol/B3: 3.80327
Sterimol/B4: 6.95318	Sterimol/L: 19.268

Surface and Volume Properties
Accessible surface: 613.942	Positive charged surface: 428.795	Negative charged surface: 185.148	Volume: 322
Hydrophobic surface: 464.14	Hydrophilic surface: 149.802

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.