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MMsINC code: MMs00893286

Type: Ionized
Formula: C₁₄H₁₅N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCC1C(=O)[O-])c1cc2CCC(=O)Nc2cc1

InChI:

InChI=1/C14H16N2O5S/c17-13-6-3-9-8-10(4-5-11(9)15-13)22(20,21)16-7-1-2-12(16)14(18)19/h4-5,8,12H,1-3,6-7H2,(H,15,17)(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3417 kcal/mol

Physical Properties
Molecular Weight: 323.349 g/mol	logS: -2.37499	SlogP: -0.52573	Reactive groups: 0

Topological Properties
Globularity: 0.14583	Sterimol/B1: 2.85872	Sterimol/B2: 4.25573	Sterimol/B3: 4.36111
Sterimol/B4: 5.90623	Sterimol/L: 14.4296

Surface and Volume Properties
Accessible surface: 499.637	Positive charged surface: 276.585	Negative charged surface: 223.052	Volume: 272.125
Hydrophobic surface: 293.923	Hydrophilic surface: 205.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00893285
CHEMDIV-ZINC02929127