MMsINC Database Search


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MMsINC code: MMs01634700

Type: Neutral
Formula: C₁₆H₁₃FN₄O₃S

SMILES:

S(=O)(=O)(NNC(=O)c1[nH]nc(c1)-c1ccccc1)c1ccccc1F

InChI:

InChI=1/C16H13FN4O3S/c17-12-8-4-5-9-15(12)25(23,24)21-20-16(22)14-10-13(18-19-14)11-6-2-1-3-7-11/h1-10,21H,(H,18,19)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.283 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -4.83701	SlogP: 1.8391	Reactive groups: 0

Topological Properties
Globularity: 0.0119111	Sterimol/B1: 2.56311	Sterimol/B2: 3.60234	Sterimol/B3: 4.15643
Sterimol/B4: 5.19992	Sterimol/L: 18.5421

Surface and Volume Properties
Accessible surface: 572.661	Positive charged surface: 262.721	Negative charged surface: 309.94	Volume: 302.25
Hydrophobic surface: 386.736	Hydrophilic surface: 185.925

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.