MMsINC Database Search


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MMsINC code: MMs02010534

Type: Neutral
Formula: C₁₅H₉FN₄S₂

SMILES:

s1cc(nc1Nc1sc2cc(F)ccc2n1)-c1ncccc1

InChI:

InChI=1/C15H9FN4S2/c16-9-4-5-11-13(7-9)22-15(18-11)20-14-19-12(8-21-14)10-3-1-2-6-17-10/h1-8H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5319 kcal/mol

Physical Properties
Molecular Weight: 328.395 g/mol	logS: -5.16424	SlogP: 4.6975	Reactive groups: 0

Topological Properties
Globularity: 1.40143e-07	Sterimol/B1: 2.18539	Sterimol/B2: 2.19107	Sterimol/B3: 2.62685
Sterimol/B4: 5.39283	Sterimol/L: 18.3756

Surface and Volume Properties
Accessible surface: 530.694	Positive charged surface: 277.972	Negative charged surface: 252.721	Volume: 276.375
Hydrophobic surface: 435.275	Hydrophilic surface: 95.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.