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MMsINC code: MMs03539806

Type: Ionized
Formula: C₁₄H₁₃N₂O₅S₂-

SMILES:

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

InChI:

InChI=1/C14H14N2O5S2/c17-5-7-6-23-13-10(12(19)16(13)11(7)14(20)21)15-9(18)4-8-2-1-3-22-8/h1-3,10,13,17H,4-6H2,(H,15,18)(H,20,21)/p-1/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8046 kcal/mol

Physical Properties
Molecular Weight: 353.399 g/mol	logS: -3.27073	SlogP: -1.31323	Reactive groups: 0

Topological Properties
Globularity: 0.052904	Sterimol/B1: 2.8225	Sterimol/B2: 3.7756	Sterimol/B3: 4.4427
Sterimol/B4: 5.10425	Sterimol/L: 17.9613

Surface and Volume Properties
Accessible surface: 560.702	Positive charged surface: 243.801	Negative charged surface: 284.29	Volume: 291.875
Hydrophobic surface: 301.631	Hydrophilic surface: 259.071

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03539805
PUBCHEM-ZINC06093603