MMsINC Database Search


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MMsINC code: MMs00219630

Type: Neutral
Formula: C₁₇H₁₃F₃N₄O₂S

SMILES:

S(CCC(=O)Nc1cccnc1)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C17H13F3N4O2S/c18-17(19,20)14-9-12(13-4-2-7-26-13)23-16(24-14)27-8-5-15(25)22-11-3-1-6-21-10-11/h1-4,6-7,9-10H,5,8H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3319 kcal/mol

Physical Properties
Molecular Weight: 394.377 g/mol	logS: -5.70319	SlogP: 4.5828	Reactive groups: 0

Topological Properties
Globularity: 0.0114053	Sterimol/B1: 2.10493	Sterimol/B2: 3.3434	Sterimol/B3: 4.02118
Sterimol/B4: 5.32236	Sterimol/L: 20.5891

Surface and Volume Properties
Accessible surface: 637.965	Positive charged surface: 331.425	Negative charged surface: 306.54	Volume: 323
Hydrophobic surface: 404.24	Hydrophilic surface: 233.725

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.