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MMsINC code: MMs01715126

Type: Ionized
Formula: C₁₄H₁₃NO₅S-2

SMILES:

S(CC(=O)N1Cc2c(CC1C(=O)[O-])cccc2)CC(=O)[O-]

InChI:

InChI=1/C14H15NO5S/c16-12(7-21-8-13(17)18)15-6-10-4-2-1-3-9(10)5-11(15)14(19)20/h1-4,11H,5-8H2,(H,17,18)(H,19,20)/p-2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0258 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -3.11335	SlogP: -1.56073	Reactive groups: 0

Topological Properties
Globularity: 0.0971417	Sterimol/B1: 3.03532	Sterimol/B2: 3.26764	Sterimol/B3: 4.46291
Sterimol/B4: 7.92131	Sterimol/L: 14.9845

Surface and Volume Properties
Accessible surface: 522.111	Positive charged surface: 238.751	Negative charged surface: 283.361	Volume: 263.625
Hydrophobic surface: 285.421	Hydrophilic surface: 236.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs01715125
ENAMINE-ZINC06941346