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MMsINC code: MMs01335688

Type: Ionized
Formula: C₁₃H₉NO₆S-2

SMILES:

S(CC(N1C(=O)c2c(ccc(c2)C(=O)[O-])C1=O)C(=O)[O-])C

InChI:

InChI=1/C13H11NO6S/c1-21-5-9(13(19)20)14-10(15)7-3-2-6(12(17)18)4-8(7)11(14)16/h2-4,9H,5H2,1H3,(H,17,18)(H,19,20)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4595 kcal/mol

Physical Properties
Molecular Weight: 307.282 g/mol	logS: -3.41275	SlogP: -1.8724	Reactive groups: 0

Topological Properties
Globularity: 0.124106	Sterimol/B1: 2.18192	Sterimol/B2: 2.61466	Sterimol/B3: 5.13841
Sterimol/B4: 7.19428	Sterimol/L: 14.7963

Surface and Volume Properties
Accessible surface: 494.166	Positive charged surface: 199.566	Negative charged surface: 294.6	Volume: 249
Hydrophobic surface: 228.165	Hydrophilic surface: 266.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01335687
ENAMINE-ZINC03259299