MMsINC Database Search


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MMsINC code: MMs00169054

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(OCC(=O)NC)cc1

InChI:

InChI=1/C13H18N2O4S/c1-14-13(16)10-19-11-4-6-12(7-5-11)20(17,18)15-8-2-3-9-15/h4-7H,2-3,8-10H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2034 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -2.07377	SlogP: 0.5959	Reactive groups: 0

Topological Properties
Globularity: 0.0731937	Sterimol/B1: 3.31773	Sterimol/B2: 3.55358	Sterimol/B3: 5.00233
Sterimol/B4: 5.07101	Sterimol/L: 16.757

Surface and Volume Properties
Accessible surface: 528.809	Positive charged surface: 366.558	Negative charged surface: 162.25	Volume: 269.5
Hydrophobic surface: 406.105	Hydrophilic surface: 122.704

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.