MMsINC Database Search


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MMsINC code: MMs02029669

Type: Neutral
Formula: C₁₉H₁₆FN₃OS

SMILES:

S1CCn2cc(nc12)-c1cc(NC(=O)Cc2ccc(F)cc2)ccc1

InChI:

InChI=1/C19H16FN3OS/c20-15-6-4-13(5-7-15)10-18(24)21-16-3-1-2-14(11-16)17-12-23-8-9-25-19(23)22-17/h1-7,11-12H,8-10H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8288 kcal/mol

Physical Properties
Molecular Weight: 353.421 g/mol	logS: -6.37671	SlogP: 4.24247	Reactive groups: 0

Topological Properties
Globularity: 0.0475032	Sterimol/B1: 2.45915	Sterimol/B2: 3.49403	Sterimol/B3: 3.89152
Sterimol/B4: 9.51097	Sterimol/L: 15.4256

Surface and Volume Properties
Accessible surface: 609.762	Positive charged surface: 353.89	Negative charged surface: 255.871	Volume: 322.5
Hydrophobic surface: 478.511	Hydrophilic surface: 131.251

Pharmacophoric Properties
Hydrogen bond donors: 1	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.