MMsINC Database Search


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MMsINC code: MMs03779732

Type: Neutral
Formula: C₁₁H₁₆N₂O₆S

SMILES:

S(=O)(=O)(C)C1CC(OC1CO)N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H16N2O6S/c1-6-4-13(11(16)12-10(6)15)9-3-8(20(2,17)18)7(5-14)19-9/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.26433 kcal/mol

Physical Properties
Molecular Weight: 304.323 g/mol	logS: -0.60662	SlogP: -1.0375	Reactive groups: 0

Topological Properties
Globularity: 0.142555	Sterimol/B1: 2.6838	Sterimol/B2: 4.4185	Sterimol/B3: 4.9787
Sterimol/B4: 5.88305	Sterimol/L: 13.6924

Surface and Volume Properties
Accessible surface: 486.063	Positive charged surface: 289.68	Negative charged surface: 196.383	Volume: 250.125
Hydrophobic surface: 266.132	Hydrophilic surface: 219.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.