MMsINC Database Search


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MMsINC code: MMs00841709

Type: Neutral
Formula: C₁₄H₁₁F₂N₃S

SMILES:

s1c2ncnc(Nc3ccc(F)cc3F)c2c(C)c1C

InChI:

InChI=1/C14H11F2N3S/c1-7-8(2)20-14-12(7)13(17-6-18-14)19-11-4-3-9(15)5-10(11)16/h3-6H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9572 kcal/mol

Physical Properties
Molecular Weight: 291.325 g/mol	logS: -5.54807	SlogP: 4.32994	Reactive groups: 0

Topological Properties
Globularity: 0.0198185	Sterimol/B1: 2.53086	Sterimol/B2: 2.58242	Sterimol/B3: 2.58482
Sterimol/B4: 7.14817	Sterimol/L: 14.8455

Surface and Volume Properties
Accessible surface: 472.062	Positive charged surface: 240.509	Negative charged surface: 225.574	Volume: 249.625
Hydrophobic surface: 404.623	Hydrophilic surface: 67.439

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.