MMsINC Database Search


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MMsINC code: MMs01376673

Type: Neutral
Formula: C₁₇H₁₄FN₃OS₂

SMILES:

s1cc(nc1NC(=O)CSCc1ccc(F)cc1)-c1ncccc1

InChI:

InChI=1/C17H14FN3OS2/c18-13-6-4-12(5-7-13)9-23-11-16(22)21-17-20-15(10-24-17)14-3-1-2-8-19-14/h1-8,10H,9,11H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2974 kcal/mol

Physical Properties
Molecular Weight: 359.449 g/mol	logS: -5.21894	SlogP: 4.4825	Reactive groups: 0

Topological Properties
Globularity: 0.021434	Sterimol/B1: 2.51321	Sterimol/B2: 3.61894	Sterimol/B3: 3.6203
Sterimol/B4: 5.63748	Sterimol/L: 21.6805

Surface and Volume Properties
Accessible surface: 618.024	Positive charged surface: 345.542	Negative charged surface: 272.483	Volume: 320.125
Hydrophobic surface: 506.32	Hydrophilic surface: 111.704

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.