MMsINC Database Search


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MMsINC code: MMs01292769

Type: Neutral
Formula: C₁₇H₁₀F₄N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc(F)c(F)c(F)c2F)cc1

InChI:

InChI=1/C17H10F4N4O3S/c18-12-8-11(13(19)15(21)14(12)20)16(26)24-9-2-4-10(5-3-9)29(27,28)25-17-22-6-1-7-23-17/h1-8H,(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)=29.243 kcal/mol

Physical Properties
Molecular Weight: 426.35 g/mol	logS: -5.70123	SlogP: 3.0861	Reactive groups: 0

Topological Properties
Globularity: 0.0356749	Sterimol/B1: 2.56176	Sterimol/B2: 2.87881	Sterimol/B3: 4.02744
Sterimol/B4: 8.13993	Sterimol/L: 17.0542

Surface and Volume Properties
Accessible surface: 596.539	Positive charged surface: 289.37	Negative charged surface: 307.169	Volume: 320.5
Hydrophobic surface: 445.441	Hydrophilic surface: 151.098

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.