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MMsINC code: MMs01990217

Type: Ionized
Formula: C₁₄H₁₇N₂O₆S-

SMILES:

S(=O)(=O)([O-])CC[NH+]1CCN(CC1)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H18N2O6S/c17-13(11-3-1-2-4-12(11)14(18)19)16-7-5-15(6-8-16)9-10-23(20,21)22/h1-4H,5-10H2,(H,18,19)(H,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3785 kcal/mol

Physical Properties
Molecular Weight: 341.364 g/mol	logS: -1.76928	SlogP: -3.064	Reactive groups: 0

Topological Properties
Globularity: 0.125987	Sterimol/B1: 2.46402	Sterimol/B2: 3.30958	Sterimol/B3: 5.33601
Sterimol/B4: 6.70086	Sterimol/L: 15.7325

Surface and Volume Properties
Accessible surface: 534.33	Positive charged surface: 280.364	Negative charged surface: 253.966	Volume: 288.75
Hydrophobic surface: 298.119	Hydrophilic surface: 236.211

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 5	Basic groups: 1
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:

MMs01990216
IFLAB-ZINC02457084