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MMsINC code: MMs00258948

Type: Neutral
Formula: C₁₄H₁₃NO₆S

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)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1685 kcal/mol

Physical Properties
Molecular Weight: 323.325 g/mol	logS: -3.09362	SlogP: 1.1871	Reactive groups: 0

Topological Properties
Globularity: 0.119346	Sterimol/B1: 2.18844	Sterimol/B2: 3.80697	Sterimol/B3: 4.49358
Sterimol/B4: 9.26352	Sterimol/L: 14.3909

Surface and Volume Properties
Accessible surface: 526.318	Positive charged surface: 277.04	Negative charged surface: 249.278	Volume: 270.375
Hydrophobic surface: 249.671	Hydrophilic surface: 276.647

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00258949
ASINEX-ZINC01834667