MMsINC Database Search


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MMsINC code: MMs02152608

Type: Neutral
Formula: C₁₄H₁₂F₃N₃O₂S₃

SMILES:

s1c(ccc1S(=O)(=O)NCc1sccc1)-c1nn(C)c(c1)C(F)(F)F

InChI:

InChI=1/C14H12F3N3O2S3/c1-20-12(14(15,16)17)7-10(19-20)11-4-5-13(24-11)25(21,22)18-8-9-3-2-6-23-9/h2-7,18H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6232 kcal/mol

Physical Properties
Molecular Weight: 407.461 g/mol	logS: -4.66594	SlogP: 4.6445	Reactive groups: 0

Topological Properties
Globularity: 0.0738439	Sterimol/B1: 2.27845	Sterimol/B2: 4.17204	Sterimol/B3: 5.57444
Sterimol/B4: 5.74438	Sterimol/L: 17.8192

Surface and Volume Properties
Accessible surface: 606.885	Positive charged surface: 248.541	Negative charged surface: 358.344	Volume: 311.875
Hydrophobic surface: 395.473	Hydrophilic surface: 211.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.