MMsINC Database Search


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MMsINC code: MMs03861764

Type: Neutral
Formula: C₁₄H₂₀N₂O₆S

SMILES:

S(=O)(=O)(NC(C(=O)N1CCOCC1)CO)c1ccc(OC)cc1

InChI:

InChI=1/C14H20N2O6S/c1-21-11-2-4-12(5-3-11)23(19,20)15-13(10-17)14(18)16-6-8-22-9-7-16/h2-5,13,15,17H,6-10H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6977 kcal/mol

Physical Properties
Molecular Weight: 344.388 g/mol	logS: -1.42876	SlogP: -0.8068	Reactive groups: 0

Topological Properties
Globularity: 0.0959484	Sterimol/B1: 2.18908	Sterimol/B2: 4.13617	Sterimol/B3: 4.44776
Sterimol/B4: 8.02154	Sterimol/L: 15.4724

Surface and Volume Properties
Accessible surface: 548.06	Positive charged surface: 383.835	Negative charged surface: 164.225	Volume: 299.25
Hydrophobic surface: 374.464	Hydrophilic surface: 173.596

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.