MMsINC Database Search


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MMsINC code: MMs03430116

Type: Neutral
Formula: C₁₃H₁₉N₃O₆S

SMILES:

S(=O)(=O)(N1CC(NOC)CC1C(=O)NO)c1ccc(OC)cc1

InChI:

InChI=1/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.085 kcal/mol

Physical Properties
Molecular Weight: 345.376 g/mol	logS: -1.62131	SlogP: -0.5168	Reactive groups: 1

Topological Properties
Globularity: 0.107512	Sterimol/B1: 2.34395	Sterimol/B2: 4.02693	Sterimol/B3: 6.00501
Sterimol/B4: 8.41039	Sterimol/L: 16.052

Surface and Volume Properties
Accessible surface: 578.242	Positive charged surface: 397.964	Negative charged surface: 180.278	Volume: 293.875
Hydrophobic surface: 400.887	Hydrophilic surface: 177.355

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.