MMsINC Database Search


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MMsINC code: MMs02039745

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂S

SMILES:

S(CCNC(=O)COc1ccccc1)c1[nH]c(cn1)-c1ccc(F)cc1

InChI:

InChI=1/C19H18FN3O2S/c20-15-8-6-14(7-9-15)17-12-22-19(23-17)26-11-10-21-18(24)13-25-16-4-2-1-3-5-16/h1-9,12H,10-11,13H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3368 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -6.31969	SlogP: 3.5031	Reactive groups: 0

Topological Properties
Globularity: 0.0026611	Sterimol/B1: 2.37333	Sterimol/B2: 2.37855	Sterimol/B3: 3.22171
Sterimol/B4: 5.35953	Sterimol/L: 23.9028

Surface and Volume Properties
Accessible surface: 668.496	Positive charged surface: 383.785	Negative charged surface: 284.71	Volume: 343.375
Hydrophobic surface: 524.954	Hydrophilic surface: 143.542

Pharmacophoric Properties
Hydrogen bond donors: 3	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.