MMsINC Database Search


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MMsINC code: MMs03625447

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NC1CCCCC1)CO)c1ccc(OC)cc1

InChI:

InChI=1/C16H24N2O5S/c1-23-13-7-9-14(10-8-13)24(21,22)18-15(11-19)16(20)17-12-5-3-2-4-6-12/h7-10,12,15,18-19H,2-6,11H2,1H3,(H,17,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4783 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -2.71441	SlogP: 0.7833	Reactive groups: 0

Topological Properties
Globularity: 0.117825	Sterimol/B1: 2.30724	Sterimol/B2: 2.50644	Sterimol/B3: 5.20575
Sterimol/B4: 9.55916	Sterimol/L: 14.517

Surface and Volume Properties
Accessible surface: 612.271	Positive charged surface: 422.638	Negative charged surface: 189.634	Volume: 325
Hydrophobic surface: 455.639	Hydrophilic surface: 156.632

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.