MMsINC Database Search


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MMsINC code: MMs00250141

Type: Neutral
Formula: C₂₁H₁₇F₂N₅O₂S₂

SMILES:

s1nc(c2ncnc(N3CCN(S(=O)(=O)c4ccccc4F)CC3)c12)-c1ccc(F)cc1

InChI:

InChI=1/C21H17F2N5O2S2/c22-15-7-5-14(6-8-15)18-19-20(31-26-18)21(25-13-24-19)27-9-11-28(12-10-27)32(29,30)17-4-2-1-3-16(17)23/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.153 kcal/mol

Physical Properties
Molecular Weight: 473.528 g/mol	logS: -5.88522	SlogP: 3.5424	Reactive groups: 0

Topological Properties
Globularity: 0.0890757	Sterimol/B1: 2.55884	Sterimol/B2: 3.5487	Sterimol/B3: 5.16068
Sterimol/B4: 7.65057	Sterimol/L: 18.0283

Surface and Volume Properties
Accessible surface: 669.213	Positive charged surface: 403.832	Negative charged surface: 265.381	Volume: 390.625
Hydrophobic surface: 525.581	Hydrophilic surface: 143.632

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.