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MMsINC code: MMs01783899

Type: Neutral
Formula: C₁₃H₁₆N₂O₅S

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)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3014 kcal/mol

Physical Properties
Molecular Weight: 312.346 g/mol	logS: -2.58708	SlogP: 1.7126	Reactive groups: 0

Topological Properties
Globularity: 0.158086	Sterimol/B1: 1.99857	Sterimol/B2: 4.8773	Sterimol/B3: 4.88492
Sterimol/B4: 8.90314	Sterimol/L: 14.8216

Surface and Volume Properties
Accessible surface: 556.809	Positive charged surface: 320.466	Negative charged surface: 236.344	Volume: 273.125
Hydrophobic surface: 304.401	Hydrophilic surface: 252.408

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs01783900
IBS-ZINC02097176