MMsINC Database Search


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MMsINC code: MMs01255043

Type: Neutral
Formula: C₁₈H₁₅FN₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)Cc2ccccc2F)cc1

InChI:

InChI=1/C18H15FN4O3S/c19-16-5-2-1-4-13(16)12-17(24)22-14-6-8-15(9-7-14)27(25,26)23-18-20-10-3-11-21-18/h1-11H,12H2,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7213 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.87776	SlogP: 2.59767	Reactive groups: 0

Topological Properties
Globularity: 0.0567891	Sterimol/B1: 2.45168	Sterimol/B2: 4.58757	Sterimol/B3: 5.05534
Sterimol/B4: 5.3265	Sterimol/L: 18.704

Surface and Volume Properties
Accessible surface: 613.362	Positive charged surface: 353.481	Negative charged surface: 259.88	Volume: 329.5
Hydrophobic surface: 463.62	Hydrophilic surface: 149.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.