MMsINC Database Search


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MMsINC code: MMs00882943

Type: Neutral
Formula: C₁₅H₁₇F₃N₄O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(NC(=O)Cn2nc(cc2C)C(F)(F)F)cc1

InChI:

InChI=1/C15H17F3N4O3S/c1-3-19-26(24,25)12-6-4-11(5-7-12)20-14(23)9-22-10(2)8-13(21-22)15(16,17)18/h4-8,19H,3,9H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1079 kcal/mol

Physical Properties
Molecular Weight: 390.386 g/mol	logS: -3.39941	SlogP: 2.72512	Reactive groups: 0

Topological Properties
Globularity: 0.0566282	Sterimol/B1: 2.68951	Sterimol/B2: 4.4103	Sterimol/B3: 5.03671
Sterimol/B4: 5.56742	Sterimol/L: 18.3975

Surface and Volume Properties
Accessible surface: 622.375	Positive charged surface: 311.24	Negative charged surface: 311.135	Volume: 317.5
Hydrophobic surface: 353.365	Hydrophilic surface: 269.01

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.