MMsINC Database Search


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MMsINC code: MMs03216705

Type: Neutral
Formula: C₁₁H₁₄N₂O₆S

SMILES:

S1C2N(C(=O)C2(OC)N)C(C(O)=O)=C(C1)COC(=O)C

InChI:

InChI=1/C11H14N2O6S/c1-5(14)19-3-6-4-20-10-11(12,18-2)9(17)13(10)7(6)8(15)16/h10H,3-4,12H2,1-2H3,(H,15,16)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5644 kcal/mol

Physical Properties
Molecular Weight: 302.307 g/mol	logS: -1.7097	SlogP: -0.8953	Reactive groups: 0

Topological Properties
Globularity: 0.0672278	Sterimol/B1: 2.78986	Sterimol/B2: 3.59858	Sterimol/B3: 3.81736
Sterimol/B4: 6.42702	Sterimol/L: 15.064

Surface and Volume Properties
Accessible surface: 495.897	Positive charged surface: 317.713	Negative charged surface: 161.647	Volume: 249
Hydrophobic surface: 239.997	Hydrophilic surface: 255.9

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs03216706
PUBCHEM-ZINC05161272