MMsINC Database Search


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MMsINC code: MMs00850914

Type: Tautomer
Formula: C₁₆H₁₃FN₂S

SMILES:

S(C)c1nc(cn1-c1ccccc1F)-c1ccccc1

InChI:

InChI=1/C16H13FN2S/c1-20-16-18-14(12-7-3-2-4-8-12)11-19(16)15-10-6-5-9-13(15)17/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3199 kcal/mol

Physical Properties
Molecular Weight: 284.358 g/mol	logS: -6.02027	SlogP: 4.4003	Reactive groups: 0

Topological Properties
Globularity: 0.0540992	Sterimol/B1: 2.45251	Sterimol/B2: 2.99641	Sterimol/B3: 3.90145
Sterimol/B4: 8.62526	Sterimol/L: 15.2668

Surface and Volume Properties
Accessible surface: 522.35	Positive charged surface: 264.144	Negative charged surface: 258.206	Volume: 269.625
Hydrophobic surface: 471.124	Hydrophilic surface: 51.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00850913
CHEMDIV-ZINC00424452