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MMsINC code: MMs01701010

Type: Ionized
Formula: C₁₄H₁₇N₂O₄S-

SMILES:

S(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)[O-]

InChI:

InChI=1/C14H18N2O4S/c17-13(9-21-10-14(18)19)15-11-1-3-12(4-2-11)16-5-7-20-8-6-16/h1-4H,5-10H2,(H,15,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8455 kcal/mol

Physical Properties
Molecular Weight: 309.366 g/mol	logS: -3.05403	SlogP: -0.0552	Reactive groups: 0

Topological Properties
Globularity: 0.0286066	Sterimol/B1: 3.04215	Sterimol/B2: 3.30572	Sterimol/B3: 3.49859
Sterimol/B4: 5.78484	Sterimol/L: 17.8708

Surface and Volume Properties
Accessible surface: 559.412	Positive charged surface: 348.537	Negative charged surface: 210.875	Volume: 281.875
Hydrophobic surface: 368.208	Hydrophilic surface: 191.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01701009
ENAMINE-ZINC06831188