MMsINC Database Search


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MMsINC code: MMs02148837

Type: Neutral
Formula: C₁₇H₁₅F₃N₄O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2n(ncc2)C)cc1)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C17H15F3N4O4S2/c1-24-16(10-11-21-24)23-30(27,28)15-8-4-13(5-9-15)22-29(25,26)14-6-2-12(3-7-14)17(18,19)20/h2-11,22-23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7587 kcal/mol

Physical Properties
Molecular Weight: 460.457 g/mol	logS: -4.40642	SlogP: 3.7112	Reactive groups: 0

Topological Properties
Globularity: 0.0992262	Sterimol/B1: 3.15002	Sterimol/B2: 4.70395	Sterimol/B3: 5.222
Sterimol/B4: 5.76979	Sterimol/L: 17.8098

Surface and Volume Properties
Accessible surface: 637.819	Positive charged surface: 295.852	Negative charged surface: 341.967	Volume: 352.5
Hydrophobic surface: 354.963	Hydrophilic surface: 282.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.