MMsINC Database Search


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MMsINC code: MMs02418572

Type: Neutral
Formula: C₁₀H₁₄N₂O₅S

SMILES:

S1C(CO)C(O)C(O)C1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H14N2O5S/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6+,7+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8897 kcal/mol

Physical Properties
Molecular Weight: 274.297 g/mol	logS: -0.73784	SlogP: -1.4024	Reactive groups: 0

Topological Properties
Globularity: 0.107272	Sterimol/B1: 2.02443	Sterimol/B2: 3.77319	Sterimol/B3: 3.82318
Sterimol/B4: 6.97936	Sterimol/L: 13.4651

Surface and Volume Properties
Accessible surface: 444.62	Positive charged surface: 297.111	Negative charged surface: 147.509	Volume: 225
Hydrophobic surface: 199.696	Hydrophilic surface: 244.924

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.