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ASINEX-ZINC03830507

MMsINC code: MMs00290281

Type: Ionized
Formula: C₁₆H₁₅N₂O₆S₂-

SMILES:

s1cccc1CC(=O)NC1C2SCC(COC(=O)C)=C(N2C1=O)C(=O)[O-]

InChI:

InChI=1/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-1/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2837 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.436 g/mol	logS: -3.8888	SlogP: -0.74243	Reactive groups: 0

Topological Properties
Globularity: 0.0402765	Sterimol/B1: 2.86692	Sterimol/B2: 3.55289	Sterimol/B3: 3.66901
Sterimol/B4: 6.05676	Sterimol/L: 20.4503

Surface and Volume Properties
Accessible surface: 636.081	Positive charged surface: 271.911	Negative charged surface: 331.117	Volume: 331.25
Hydrophobic surface: 379.676	Hydrophilic surface: 256.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00290280
ASINEX-ZINC03830507