MMsINC Database Search


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MMsINC code: MMs02757451

Type: Neutral
Formula: C₂₃H₁₅FN₄S

SMILES:

S=C1NN=C(c2c1nn(c2-c1ccccc1)-c1ccccc1F)c1ccccc1

InChI:

InChI=1/C23H15FN4S/c24-17-13-7-8-14-18(17)28-22(16-11-5-2-6-12-16)19-20(15-9-3-1-4-10-15)25-26-23(29)21(19)27-28/h1-14H,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.172 kcal/mol

Physical Properties
Molecular Weight: 398.465 g/mol	logS: -8.00973	SlogP: 4.7095	Reactive groups: 0

Topological Properties
Globularity: 0.109769	Sterimol/B1: 3.14039	Sterimol/B2: 3.73794	Sterimol/B3: 4.36183
Sterimol/B4: 9.69007	Sterimol/L: 14.5255

Surface and Volume Properties
Accessible surface: 590.251	Positive charged surface: 298.772	Negative charged surface: 291.479	Volume: 363
Hydrophobic surface: 439.447	Hydrophilic surface: 150.804

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: 0

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Ions/Tautomers related molecules: no related molecules available.