MMsINC Database Search


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MMsINC code: MMs00144966

Type: Neutral
Formula: C₁₇H₁₃F₃N₄OS₂

SMILES:

s1cccc1-c1nc(SCC(=O)NCc2cccnc2)nc(c1)C(F)(F)F

InChI:

InChI=1/C17H13F3N4OS2/c18-17(19,20)14-7-12(13-4-2-6-26-13)23-16(24-14)27-10-15(25)22-9-11-3-1-5-21-8-11/h1-8H,9-10H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5447 kcal/mol

Physical Properties
Molecular Weight: 410.444 g/mol	logS: -5.82041	SlogP: 4.6053	Reactive groups: 0

Topological Properties
Globularity: 0.0225988	Sterimol/B1: 2.51914	Sterimol/B2: 4.71859	Sterimol/B3: 4.88413
Sterimol/B4: 4.96364	Sterimol/L: 20.8672

Surface and Volume Properties
Accessible surface: 652.078	Positive charged surface: 309.63	Negative charged surface: 342.448	Volume: 335.625
Hydrophobic surface: 415.538	Hydrophilic surface: 236.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.