MMsINC Database Search


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MMsINC code: MMs00211831

Type: Neutral
Formula: C₁₇H₁₅FN₄O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1)c1ccc(F)cc1

InChI:

InChI=1/C17H15FN4O4S2/c1-12-10-11-19-17(20-12)22-28(25,26)16-8-4-14(5-9-16)21-27(23,24)15-6-2-13(18)3-7-15/h2-11,21H,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.60131 kcal/mol

Physical Properties
Molecular Weight: 422.461 g/mol	logS: -4.82153	SlogP: 2.52572	Reactive groups: 0

Topological Properties
Globularity: 0.101025	Sterimol/B1: 3.60811	Sterimol/B2: 4.05614	Sterimol/B3: 4.95146
Sterimol/B4: 6.58929	Sterimol/L: 17.5591

Surface and Volume Properties
Accessible surface: 620.323	Positive charged surface: 317.727	Negative charged surface: 302.597	Volume: 340.375
Hydrophobic surface: 431.661	Hydrophilic surface: 188.662

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.