MMsINC Database Search


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MMsINC code: MMs02002665

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1nccn1-c1ccc(F)cc1

InChI:

InChI=1/C19H18FN3O2S/c1-2-25-17-9-5-15(6-10-17)22-18(24)13-26-19-21-11-12-23(19)16-7-3-14(20)4-8-16/h3-12H,2,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.074 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -5.99911	SlogP: 4.1409	Reactive groups: 0

Topological Properties
Globularity: 0.020161	Sterimol/B1: 3.11745	Sterimol/B2: 3.23928	Sterimol/B3: 4.49116
Sterimol/B4: 6.87531	Sterimol/L: 20.2106

Surface and Volume Properties
Accessible surface: 655.61	Positive charged surface: 400.194	Negative charged surface: 255.416	Volume: 341.25
Hydrophobic surface: 524.682	Hydrophilic surface: 130.928

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: 1

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Ions/Tautomers related molecules: no related molecules available.