MMsINC Database Search


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MMsINC code: MMs00101314

Type: Neutral
Formula: C₁₀H₈FN₃S₂

SMILES:

s1ccnc1NC(=S)Nc1ccc(F)cc1

InChI:

InChI=1/C10H8FN3S2/c11-7-1-3-8(4-2-7)13-9(15)14-10-12-5-6-16-10/h1-6H,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.909 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -4.23504	SlogP: 3.0911	Reactive groups: 0

Topological Properties
Globularity: 0.0217411	Sterimol/B1: 2.45113	Sterimol/B2: 2.51902	Sterimol/B3: 3.02846
Sterimol/B4: 5.16795	Sterimol/L: 14.5956

Surface and Volume Properties
Accessible surface: 429.595	Positive charged surface: 225.672	Negative charged surface: 203.923	Volume: 208.375
Hydrophobic surface: 314.092	Hydrophilic surface: 115.503

Pharmacophoric Properties
Hydrogen bond donors: 2	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.