MMsINC Database Search


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MMsINC code: MMs02942944

Type: Neutral
Formula: C₁₇H₁₉FN₄O₄S₃

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=S)Nc1ccc(S(=O)(=O)N)cc1)c1ccc(F)cc1

InChI:

InChI=1/C17H19FN4O4S3/c18-13-1-5-16(6-2-13)29(25,26)22-11-9-21(10-12-22)17(27)20-14-3-7-15(8-4-14)28(19,23)24/h1-8H,9-12H2,(H,20,27)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0726 kcal/mol

Physical Properties
Molecular Weight: 458.559 g/mol	logS: -5.15411	SlogP: 1.1764	Reactive groups: 0

Topological Properties
Globularity: 0.0537569	Sterimol/B1: 3.54061	Sterimol/B2: 4.09875	Sterimol/B3: 4.21724
Sterimol/B4: 5.61159	Sterimol/L: 19.9589

Surface and Volume Properties
Accessible surface: 663.332	Positive charged surface: 342.803	Negative charged surface: 320.528	Volume: 368.75
Hydrophobic surface: 419.47	Hydrophilic surface: 243.862

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

MMs02942945
PUBCHEM-ZINC02858891