MMsINC Database Search


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MMsINC code: MMs00515000

Type: Neutral
Formula: C₁₄H₁₃F₃N₄O₄S

SMILES:

S(=O)(=O)(NC(=O)Nc1nc(cc(n1)C)C)c1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C14H13F3N4O4S/c1-8-7-9(2)19-12(18-8)20-13(22)21-26(23,24)11-5-3-10(4-6-11)25-14(15,16)17/h3-7H,1-2H3,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.4722 kcal/mol

Physical Properties
Molecular Weight: 390.342 g/mol	logS: -4.79585	SlogP: 2.92234	Reactive groups: 0

Topological Properties
Globularity: 0.0983435	Sterimol/B1: 2.77172	Sterimol/B2: 2.92931	Sterimol/B3: 5.22596
Sterimol/B4: 8.25196	Sterimol/L: 15.1876

Surface and Volume Properties
Accessible surface: 586.646	Positive charged surface: 284.805	Negative charged surface: 301.841	Volume: 300.625
Hydrophobic surface: 320.386	Hydrophilic surface: 266.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.