MMsINC Database Search


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MMsINC code: MMs00252687

Type: Neutral
Formula: C₁₈H₁₆F₄N₄O₂S

SMILES:

S(=O)(=O)(N1CCC(n2nnc3cc(ccc23)C(F)(F)F)CC1)c1cc(F)ccc1

InChI:

InChI=1/C18H16F4N4O2S/c19-13-2-1-3-15(11-13)29(27,28)25-8-6-14(7-9-25)26-17-5-4-12(18(20,21)22)10-16(17)23-24-26/h1-5,10-11,14H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7275 kcal/mol

Physical Properties
Molecular Weight: 428.41 g/mol	logS: -4.66248	SlogP: 4.022	Reactive groups: 0

Topological Properties
Globularity: 0.0670414	Sterimol/B1: 2.43178	Sterimol/B2: 3.01594	Sterimol/B3: 5.04539
Sterimol/B4: 5.37249	Sterimol/L: 18.4735

Surface and Volume Properties
Accessible surface: 613.803	Positive charged surface: 262.651	Negative charged surface: 351.152	Volume: 339.875
Hydrophobic surface: 405.895	Hydrophilic surface: 207.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.