MMsINC Database Search


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MMsINC code: MMs03845099

Type: Neutral
Formula: C₁₆H₁₆FN₃OS

SMILES:

S\1CC(O)(N(CC)/C/1=N\c1ncccc1)c1ccc(F)cc1

InChI:

InChI=1/C16H16FN3OS/c1-2-20-15(19-14-5-3-4-10-18-14)22-11-16(20,21)12-6-8-13(17)9-7-12/h3-10,21H,2,11H2,1H3/b19-15-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3681 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -4.06906	SlogP: 3.4337	Reactive groups: 0

Topological Properties
Globularity: 0.160691	Sterimol/B1: 2.40609	Sterimol/B2: 3.77911	Sterimol/B3: 5.16514
Sterimol/B4: 7.21134	Sterimol/L: 15.2568

Surface and Volume Properties
Accessible surface: 525.772	Positive charged surface: 317.631	Negative charged surface: 208.141	Volume: 288.375
Hydrophobic surface: 429.627	Hydrophilic surface: 96.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.