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MMsINC code: MMs02039842

Type: Neutral
Formula: C₁₁H₁₂FN₃S

SMILES:

S(CCN)c1[nH]c(cn1)-c1ccc(F)cc1

InChI:

InChI=1/C11H12FN3S/c12-9-3-1-8(2-4-9)10-7-14-11(15-10)16-6-5-13/h1-4,7H,5-6,13H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4458 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.99376	SlogP: 2.2666	Reactive groups: 0

Topological Properties
Globularity: 0.00784394	Sterimol/B1: 2.34094	Sterimol/B2: 2.43053	Sterimol/B3: 2.54436
Sterimol/B4: 4.92956	Sterimol/L: 16.5704

Surface and Volume Properties
Accessible surface: 452.172	Positive charged surface: 281.343	Negative charged surface: 170.83	Volume: 218.75
Hydrophobic surface: 306.74	Hydrophilic surface: 145.432

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

MMs02039844
IFLAB-ZINC04315971