MMsINC Database Search


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MMsINC code: MMs03861763

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)N1CCCCCC1)CO)c1ccc(OC)cc1

InChI:

InChI=1/C16H24N2O5S/c1-23-13-6-8-14(9-7-13)24(21,22)17-15(12-19)16(20)18-10-4-2-3-5-11-18/h6-9,15,17,19H,2-5,10-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2451 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -2.0932	SlogP: 0.737	Reactive groups: 0

Topological Properties
Globularity: 0.100735	Sterimol/B1: 2.2078	Sterimol/B2: 4.10626	Sterimol/B3: 4.83737
Sterimol/B4: 7.34786	Sterimol/L: 15.8761

Surface and Volume Properties
Accessible surface: 571.984	Positive charged surface: 391.624	Negative charged surface: 180.359	Volume: 325.375
Hydrophobic surface: 421.918	Hydrophilic surface: 150.066

Pharmacophoric Properties
Hydrogen bond donors: 2	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.