MMsINC Database Search


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MMsINC code: MMs00220804

Type: Neutral
Formula: C₁₈H₁₅FN₄O₂S

SMILES:

S(CC(=O)Nc1ccccc1C(=O)N)c1[nH]c(cn1)-c1ccc(F)cc1

InChI:

InChI=1/C18H15FN4O2S/c19-12-7-5-11(6-8-12)15-9-21-18(23-15)26-10-16(24)22-14-4-2-1-3-13(14)17(20)25/h1-9H,10H2,(H2,20,25)(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4717 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -6.55095	SlogP: 3.0455	Reactive groups: 0

Topological Properties
Globularity: 0.00597562	Sterimol/B1: 2.45888	Sterimol/B2: 2.65854	Sterimol/B3: 3.34325
Sterimol/B4: 6.40796	Sterimol/L: 20.6964

Surface and Volume Properties
Accessible surface: 622.382	Positive charged surface: 345.837	Negative charged surface: 276.545	Volume: 323.75
Hydrophobic surface: 411.872	Hydrophilic surface: 210.51

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.