MMsINC Database Search


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MMsINC code: MMs02163270

Type: Neutral
Formula: C₁₃H₁₃F₃N₄O₂S

SMILES:

S(=O)(=O)(NCCNc1nc(ccn1)C(F)(F)F)c1ccccc1

InChI:

InChI=1/C13H13F3N4O2S/c14-13(15,16)11-6-7-17-12(20-11)18-8-9-19-23(21,22)10-4-2-1-3-5-10/h1-7,19H,8-9H2,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6798 kcal/mol

Physical Properties
Molecular Weight: 346.333 g/mol	logS: -3.52773	SlogP: 2.1973	Reactive groups: 0

Topological Properties
Globularity: 0.0531692	Sterimol/B1: 2.68609	Sterimol/B2: 2.91405	Sterimol/B3: 5.08816
Sterimol/B4: 6.44767	Sterimol/L: 16.3883

Surface and Volume Properties
Accessible surface: 558.913	Positive charged surface: 279.39	Negative charged surface: 279.523	Volume: 274.5
Hydrophobic surface: 317.938	Hydrophilic surface: 240.975

Pharmacophoric Properties
Hydrogen bond donors: 2	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.