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MMsINC code: MMs00755137

Type: Ionized
Formula: C₁₃H₁₅N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C13H16N2O5S/c16-12(17)9-14-13(18)10-3-5-11(6-4-10)21(19,20)15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H,14,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6812 kcal/mol

Physical Properties
Molecular Weight: 311.338 g/mol	logS: -2.25324	SlogP: -1.0492	Reactive groups: 0

Topological Properties
Globularity: 0.108899	Sterimol/B1: 2.4264	Sterimol/B2: 4.06482	Sterimol/B3: 4.63916
Sterimol/B4: 5.52334	Sterimol/L: 15.9171

Surface and Volume Properties
Accessible surface: 514.831	Positive charged surface: 289.216	Negative charged surface: 225.615	Volume: 266.75
Hydrophobic surface: 311.168	Hydrophilic surface: 203.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00755136
CHEMBRIDGE-ZINC03866350