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MMsINC code: MMs00258949

Type: Ionized
Formula: C₁₄H₁₁NO₆S-2

SMILES:

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

InChI:

InChI=1/C14H13NO6S/c1-22-5-4-10(14(20)21)15-11(16)8-3-2-7(13(18)19)6-9(8)12(15)17/h2-3,6,10H,4-5H2,1H3,(H,18,19)(H,20,21)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6503 kcal/mol

Physical Properties
Molecular Weight: 321.309 g/mol	logS: -3.61452	SlogP: -1.4823	Reactive groups: 0

Topological Properties
Globularity: 0.146549	Sterimol/B1: 2.18705	Sterimol/B2: 3.39666	Sterimol/B3: 4.58756
Sterimol/B4: 8.86453	Sterimol/L: 13.7885

Surface and Volume Properties
Accessible surface: 513.496	Positive charged surface: 213.539	Negative charged surface: 299.958	Volume: 267.125
Hydrophobic surface: 244.238	Hydrophilic surface: 269.258

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

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Parent related molecule:

MMs00258948
ASINEX-ZINC01834667