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ENAMINE-ZINC02376361

MMsINC code: MMs01250479

Type: Ionized
Formula: C₂₁H₁₄FN₄O₄S-

SMILES:

S(=O)(=O)(Nc1nc2c(nc1Nc1cc(ccc1)C(=O)[O-])cccc2)c1ccc(F)cc1

InChI:

InChI=1/C21H15FN4O4S/c22-14-8-10-16(11-9-14)31(29,30)26-20-19(24-17-6-1-2-7-18(17)25-20)23-15-5-3-4-13(12-15)21(27)28/h1-12H,(H,23,24)(H,25,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6238 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 437.431 g/mol	logS: -5.11359	SlogP: 2.6768	Reactive groups: 0

Topological Properties
Globularity: 0.164537	Sterimol/B1: 2.53251	Sterimol/B2: 4.13385	Sterimol/B3: 5.30383
Sterimol/B4: 10.0595	Sterimol/L: 15.5375

Surface and Volume Properties
Accessible surface: 644.098	Positive charged surface: 291.95	Negative charged surface: 352.148	Volume: 369.625
Hydrophobic surface: 436.821	Hydrophilic surface: 207.277

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01250478
ENAMINE-ZINC02376361