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MMsINC code: MMs01783900

Type: Ionized
Formula: C₁₃H₁₄N₂O₅S-2

SMILES:

S(CCC(NC(=O)Nc1ccccc1C(=O)[O-])C(=O)[O-])C

InChI:

InChI=1/C13H16N2O5S/c1-21-7-6-10(12(18)19)15-13(20)14-9-5-3-2-4-8(9)11(16)17/h2-5,10H,6-7H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0341 kcal/mol

Physical Properties
Molecular Weight: 310.33 g/mol	logS: -3.10798	SlogP: -0.9568	Reactive groups: 0

Topological Properties
Globularity: 0.0931825	Sterimol/B1: 2.17642	Sterimol/B2: 2.954	Sterimol/B3: 4.17384
Sterimol/B4: 8.95398	Sterimol/L: 13.668

Surface and Volume Properties
Accessible surface: 533.114	Positive charged surface: 254.16	Negative charged surface: 278.954	Volume: 273.25
Hydrophobic surface: 292.869	Hydrophilic surface: 240.245

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01783899
IBS-ZINC02097176