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PUBCHEM-ZINC02785165

MMsINC code: MMs02925731

Type: Ionized
Formula: C₁₅H₁₁F₂N₂O₄S-

SMILES:

S1C2N(C(=O)C2NC(=O)c2c(F)cccc2F)C(C(=O)[O-])=C(C1)C

InChI:

InChI=1/C15H12F2N2O4S/c1-6-5-24-14-10(13(21)19(14)11(6)15(22)23)18-12(20)9-7(16)3-2-4-8(9)17/h2-4,10,14H,5H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7595 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 353.325 g/mol	logS: -4.20245	SlogP: 0.0022	Reactive groups: 0

Topological Properties
Globularity: 0.0811856	Sterimol/B1: 3.24162	Sterimol/B2: 4.06223	Sterimol/B3: 4.2366
Sterimol/B4: 5.51287	Sterimol/L: 15.4504

Surface and Volume Properties
Accessible surface: 525.977	Positive charged surface: 216.299	Negative charged surface: 275.62	Volume: 282.875
Hydrophobic surface: 329.014	Hydrophilic surface: 196.963

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

MMs02925730
PUBCHEM-ZINC02785165