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MMsINC code: MMs03370982

Type: Neutral
Formula: C₁₁H₁₄N₂O₆S₂

SMILES:

S1C2N(C(=O)C2C(O)C)C(C(O)=O)=C1SCCOC(=O)N

InChI:

InChI=1/C11H14N2O6S2/c1-4(14)5-7(15)13-6(9(16)17)10(21-8(5)13)20-3-2-19-11(12)18/h4-5,8,14H,2-3H2,1H3,(H2,12,18)(H,16,17)/t4-,5+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8703 kcal/mol

Physical Properties
Molecular Weight: 334.373 g/mol	logS: -2.74454	SlogP: -0.0193	Reactive groups: 0

Topological Properties
Globularity: 0.0366615	Sterimol/B1: 2.17625	Sterimol/B2: 2.92871	Sterimol/B3: 4.50955
Sterimol/B4: 7.51477	Sterimol/L: 16.79

Surface and Volume Properties
Accessible surface: 533.608	Positive charged surface: 305.578	Negative charged surface: 201.335	Volume: 267.875
Hydrophobic surface: 161.695	Hydrophilic surface: 371.913

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03370983
PUBCHEM-ZINC05751653