MMsINC Database Search


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MMsINC code: MMs01604736

Type: Neutral
Formula: C₁₆H₁₄FN₃OS₂

SMILES:

s1cccc1CNC(=O)CSc1nccn1-c1cc(F)ccc1

InChI:

InChI=1/C16H14FN3OS2/c17-12-3-1-4-13(9-12)20-7-6-18-16(20)23-11-15(21)19-10-14-5-2-8-22-14/h1-9H,10-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3168 kcal/mol

Physical Properties
Molecular Weight: 347.438 g/mol	logS: -5.37223	SlogP: 3.7478	Reactive groups: 0

Topological Properties
Globularity: 0.0343681	Sterimol/B1: 2.45661	Sterimol/B2: 3.69378	Sterimol/B3: 4.75489
Sterimol/B4: 6.7679	Sterimol/L: 18.3987

Surface and Volume Properties
Accessible surface: 597.234	Positive charged surface: 319.82	Negative charged surface: 277.414	Volume: 307.75
Hydrophobic surface: 488.894	Hydrophilic surface: 108.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.