MMsINC Database Search


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MMsINC code: MMs01589431

Type: Neutral
Formula: C₁₂H₁₄N₂O₅S

SMILES:

S(=O)(=O)(N1CC(=O)NCC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C12H14N2O5S/c15-12-8-14(4-3-13-12)20(16,17)9-1-2-10-11(7-9)19-6-5-18-10/h1-2,7H,3-6,8H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9379 kcal/mol

Physical Properties
Molecular Weight: 298.319 g/mol	logS: -1.86945	SlogP: -0.4217	Reactive groups: 0

Topological Properties
Globularity: 0.0710061	Sterimol/B1: 2.54105	Sterimol/B2: 3.48471	Sterimol/B3: 3.76981
Sterimol/B4: 5.79512	Sterimol/L: 14.5074

Surface and Volume Properties
Accessible surface: 477.786	Positive charged surface: 325.07	Negative charged surface: 152.716	Volume: 246.875
Hydrophobic surface: 321.178	Hydrophilic surface: 156.608

Pharmacophoric Properties
Hydrogen bond donors: 1	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.