MMsINC Database Search


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MMsINC code: MMs00134516

Type: Neutral
Formula: C₁₈H₁₂FN₃S

SMILES:

s1cccc1-c1nnc(n1-c1ccc(F)cc1)-c1ccccc1

InChI:

InChI=1/C18H12FN3S/c19-14-8-10-15(11-9-14)22-17(13-5-2-1-3-6-13)20-21-18(22)16-7-4-12-23-16/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.892 kcal/mol

Physical Properties
Molecular Weight: 321.379 g/mol	logS: -6.9901	SlogP: 4.8019	Reactive groups: 0

Topological Properties
Globularity: 0.0672289	Sterimol/B1: 3.29352	Sterimol/B2: 3.88979	Sterimol/B3: 4.24051
Sterimol/B4: 6.62746	Sterimol/L: 14.8829

Surface and Volume Properties
Accessible surface: 519.523	Positive charged surface: 251.828	Negative charged surface: 267.695	Volume: 292.625
Hydrophobic surface: 481.315	Hydrophilic surface: 38.208

Pharmacophoric Properties
Hydrogen bond donors: 0	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.