MMsINC Database Search


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MMsINC code: MMs01347594

Type: Neutral
Formula: C₁₈H₁₃F₃N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C18H13F3N4O3S/c19-18(20,21)13-4-1-3-12(11-13)16(26)24-14-5-7-15(8-6-14)29(27,28)25-17-22-9-2-10-23-17/h1-11H,(H,24,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0255 kcal/mol

Physical Properties
Molecular Weight: 422.387 g/mol	logS: -5.57786	SlogP: 3.86	Reactive groups: 0

Topological Properties
Globularity: 0.0299429	Sterimol/B1: 2.68142	Sterimol/B2: 3.35163	Sterimol/B3: 3.81977
Sterimol/B4: 7.57892	Sterimol/L: 18.817

Surface and Volume Properties
Accessible surface: 618.372	Positive charged surface: 288.641	Negative charged surface: 329.731	Volume: 335.625
Hydrophobic surface: 365.113	Hydrophilic surface: 253.259

Pharmacophoric Properties
Hydrogen bond donors: 2	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.