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ENAMINE-ZINC00531585

MMsINC code: MMs01232685

Type: Tautomer
Formula: C₈H₆F₂N₂S

SMILES:

S(C(F)F)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C8H6F2N2S/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7536 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 200.212 g/mol	logS: -3.51159	SlogP: 3.2975	Reactive groups: 0

Topological Properties
Globularity: 0.0190293	Sterimol/B1: 2.63737	Sterimol/B2: 2.63975	Sterimol/B3: 3.77362
Sterimol/B4: 4.15268	Sterimol/L: 12.0887

Surface and Volume Properties
Accessible surface: 366.743	Positive charged surface: 167.5	Negative charged surface: 199.243	Volume: 164
Hydrophobic surface: 197.492	Hydrophilic surface: 169.251

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs01232684
ENAMINE-ZINC00531585