MMsINC Database Search


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MMsINC code: MMs00144960

Type: Neutral
Formula: C₁₇H₁₃F₃N₄OS₂

SMILES:

s1cccc1-c1nc(SCC(=O)NCc2ccncc2)nc(c1)C(F)(F)F

InChI:

InChI=1/C17H13F3N4OS2/c18-17(19,20)14-8-12(13-2-1-7-26-13)23-16(24-14)27-10-15(25)22-9-11-3-5-21-6-4-11/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)=60.6557 kcal/mol

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

Topological Properties
Globularity: 0.0271388	Sterimol/B1: 2.48055	Sterimol/B2: 3.62103	Sterimol/B3: 3.62329
Sterimol/B4: 7.34447	Sterimol/L: 20.3886

Surface and Volume Properties
Accessible surface: 647.891	Positive charged surface: 315.049	Negative charged surface: 332.841	Volume: 338.25
Hydrophobic surface: 414.163	Hydrophilic surface: 233.728

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.