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PUBCHEM-ZINC05964227

MMsINC code: MMs03464619

Type: Ionized
Formula: C₁₅H₁₆N₂O₆S₂-2

SMILES:

S1CC(C)C(=NC1C(OC)(NC(=O)Cc1sccc1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C15H18N2O6S2/c1-8-7-25-13(16-11(8)12(19)20)15(23-2,14(21)22)17-10(18)6-9-4-3-5-24-9/h3-5,8,13H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/t8-,13+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.815 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.433 g/mol	logS: -3.64159	SlogP: -1.60073	Reactive groups: 0

Topological Properties
Globularity: 0.201566	Sterimol/B1: 2.27473	Sterimol/B2: 3.66972	Sterimol/B3: 4.92047
Sterimol/B4: 9.27992	Sterimol/L: 13.1675

Surface and Volume Properties
Accessible surface: 569.151	Positive charged surface: 296.292	Negative charged surface: 272.859	Volume: 324
Hydrophobic surface: 359.88	Hydrophilic surface: 209.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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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Parent related molecule:

MMs03464618
PUBCHEM-ZINC05964227