MMsINC Database Search


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MMsINC code: MMs03759831

Type: Neutral
Formula: C₁₀H₁₄N₂O₅S

SMILES:

S1C(CO)C(O)CC1N1C=C(OC)C(=O)NC1=O

InChI:

InChI=1/C10H14N2O5S/c1-17-6-3-12(10(16)11-9(6)15)8-2-5(14)7(4-13)18-8/h3,5,7-8,13-14H,2,4H2,1H3,(H,11,15,16)/t5-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.601 kcal/mol

Physical Properties
Molecular Weight: 274.297 g/mol	logS: -1.21161	SlogP: -0.7892	Reactive groups: 0

Topological Properties
Globularity: 0.114834	Sterimol/B1: 2.18539	Sterimol/B2: 3.21465	Sterimol/B3: 4.46887
Sterimol/B4: 5.73152	Sterimol/L: 13.7025

Surface and Volume Properties
Accessible surface: 454.286	Positive charged surface: 323.502	Negative charged surface: 130.783	Volume: 229
Hydrophobic surface: 228.299	Hydrophilic surface: 225.987

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.