MMsINC Database Search


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MMsINC code: MMs00196286

Type: Neutral
Formula: C₁₇H₁₄FN₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2F)cc1

InChI:

InChI=1/C17H14FN3O4S2/c18-14-3-1-2-4-15(14)25-11-16(22)20-12-5-7-13(8-6-12)27(23,24)21-17-19-9-10-26-17/h1-10H,11H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7639 kcal/mol

Physical Properties
Molecular Weight: 407.446 g/mol	logS: -4.85988	SlogP: 3.1005	Reactive groups: 0

Topological Properties
Globularity: 0.0249681	Sterimol/B1: 3.31979	Sterimol/B2: 3.45512	Sterimol/B3: 3.81524
Sterimol/B4: 6.64991	Sterimol/L: 19.5687

Surface and Volume Properties
Accessible surface: 626.995	Positive charged surface: 327.328	Negative charged surface: 299.667	Volume: 329.375
Hydrophobic surface: 461.539	Hydrophilic surface: 165.456

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.