MMsINC Database Search


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MMsINC code: MMs01527459

Type: Neutral
Formula: C₁₃H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCCO

InChI:

InChI=1/C13H18N2O5S/c16-7-4-14-13(17)11-2-1-3-12(10-11)21(18,19)15-5-8-20-9-6-15/h1-3,10,16H,4-9H2,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3072 kcal/mol

Physical Properties
Molecular Weight: 314.362 g/mol	logS: -1.53351	SlogP: -0.5704	Reactive groups: 0

Topological Properties
Globularity: 0.0584071	Sterimol/B1: 2.4816	Sterimol/B2: 3.4983	Sterimol/B3: 4.17774
Sterimol/B4: 7.13942	Sterimol/L: 15.9832

Surface and Volume Properties
Accessible surface: 529.242	Positive charged surface: 366.386	Negative charged surface: 162.856	Volume: 273.375
Hydrophobic surface: 373.743	Hydrophilic surface: 155.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.