MMsINC Database Search


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MMsINC code: MMs02039677

Type: Neutral
Formula: C₁₉H₁₈FN₃OS

SMILES:

S(CCNC(=O)Cc1ccc(F)cc1)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C19H18FN3OS/c20-16-8-6-14(7-9-16)12-18(24)21-10-11-25-19-22-13-17(23-19)15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1807 kcal/mol

Physical Properties
Molecular Weight: 355.437 g/mol	logS: -6.30434	SlogP: 3.66677	Reactive groups: 0

Topological Properties
Globularity: 0.0181092	Sterimol/B1: 3.61319	Sterimol/B2: 3.61845	Sterimol/B3: 3.62079
Sterimol/B4: 3.74725	Sterimol/L: 23.0459

Surface and Volume Properties
Accessible surface: 651.978	Positive charged surface: 384.037	Negative charged surface: 267.941	Volume: 335.125
Hydrophobic surface: 527.18	Hydrophilic surface: 124.798

Pharmacophoric Properties
Hydrogen bond donors: 3	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.