MMsINC Database Search


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MMsINC code: MMs02133037

Type: Neutral
Formula: C₁₄H₁₀FN₃S

SMILES:

s1cc(nc1Nc1cccnc1)-c1cc(F)ccc1

InChI:

InChI=1/C14H10FN3S/c15-11-4-1-3-10(7-11)13-9-19-14(18-13)17-12-5-2-6-16-8-12/h1-9H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7206 kcal/mol

Physical Properties
Molecular Weight: 271.319 g/mol	logS: -3.90859	SlogP: 4.0878	Reactive groups: 0

Topological Properties
Globularity: 0.0133652	Sterimol/B1: 2.36676	Sterimol/B2: 2.47794	Sterimol/B3: 2.98899
Sterimol/B4: 5.36382	Sterimol/L: 16.3279

Surface and Volume Properties
Accessible surface: 473.413	Positive charged surface: 264.465	Negative charged surface: 208.948	Volume: 243.5
Hydrophobic surface: 416.71	Hydrophilic surface: 56.703

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.