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CHEMDIV-ZINC06318084

MMsINC code: MMs00998412

Type: Ionized
Formula: C₁₇H₁₄FN₂O₆S-

SMILES:

S1C2N(C(=O)C2NC(=O)c2ccc(F)cc2)C(C(=O)[O-])=C(C1)COC(=O)C

InChI:

InChI=1/C17H15FN2O6S/c1-8(21)26-6-10-7-27-16-12(15(23)20(16)13(10)17(24)25)19-14(22)9-2-4-11(18)5-3-9/h2-5,12,16H,6-7H2,1H3,(H,19,22)(H,24,25)/p-1/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6742 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.371 g/mol	logS: -4.31564	SlogP: -0.5937	Reactive groups: 0

Topological Properties
Globularity: 0.0729413	Sterimol/B1: 2.41576	Sterimol/B2: 3.07541	Sterimol/B3: 5.78375
Sterimol/B4: 5.94226	Sterimol/L: 18.7265

Surface and Volume Properties
Accessible surface: 616.122	Positive charged surface: 253.874	Negative charged surface: 328.908	Volume: 324.875
Hydrophobic surface: 368.725	Hydrophilic surface: 247.397

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

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:

MMs00998411
CHEMDIV-ZINC06318084