MMsINC Database Search


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MMsINC code: MMs02163193

Type: Neutral
Formula: C₁₄H₁₅F₃N₄O₂S

SMILES:

S(=O)(=O)(NCCNc1nc(ccn1)C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C14H15F3N4O2S/c1-10-2-4-11(5-3-10)24(22,23)20-9-8-19-13-18-7-6-12(21-13)14(15,16)17/h2-7,20H,8-9H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3394 kcal/mol

Physical Properties
Molecular Weight: 360.36 g/mol	logS: -4.00165	SlogP: 2.50572	Reactive groups: 0

Topological Properties
Globularity: 0.0526929	Sterimol/B1: 2.41704	Sterimol/B2: 2.69742	Sterimol/B3: 4.87398
Sterimol/B4: 7.63035	Sterimol/L: 17.5588

Surface and Volume Properties
Accessible surface: 588.963	Positive charged surface: 305.41	Negative charged surface: 283.552	Volume: 292.25
Hydrophobic surface: 347.571	Hydrophilic surface: 241.392

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.