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MMsINC code: MMs02332698

Type: Neutral
Formula: C₁₀H₁₄N₂O₆S

SMILES:

S(C)C=1NC(=O)N(C2OC(CO)C(O)C2O)C(=O)C=1

InChI:

InChI=1/C10H14N2O6S/c1-19-5-2-6(14)12(10(17)11-5)9-8(16)7(15)4(3-13)18-9/h2,4,7-9,13,15-16H,3H2,1H3,(H,11,17)/t4-,7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4795 kcal/mol

Physical Properties
Molecular Weight: 290.296 g/mol	logS: -1.21829	SlogP: -1.8184	Reactive groups: 0

Topological Properties
Globularity: 0.101867	Sterimol/B1: 3.3954	Sterimol/B2: 4.2481	Sterimol/B3: 4.33782
Sterimol/B4: 4.9054	Sterimol/L: 13.6524

Surface and Volume Properties
Accessible surface: 460.882	Positive charged surface: 279.878	Negative charged surface: 181.004	Volume: 233.75
Hydrophobic surface: 194.287	Hydrophilic surface: 266.595

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.