MMsINC Database Search


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MMsINC code: MMs01208261

Type: Neutral
Formula: C₁₈H₂₃FN₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc(C)c1Cc1ccccc1F)C)C

InChI:

InChI=1/C18H23FN4O2S/c1-13-16(12-15-6-4-5-7-17(15)19)18(21-14(2)20-13)22-8-10-23(11-9-22)26(3,24)25/h4-7H,8-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.809 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -2.96288	SlogP: 1.90491	Reactive groups: 0

Topological Properties
Globularity: 0.152653	Sterimol/B1: 2.69129	Sterimol/B2: 4.76548	Sterimol/B3: 4.83512
Sterimol/B4: 6.99537	Sterimol/L: 15.2165

Surface and Volume Properties
Accessible surface: 585.061	Positive charged surface: 378.245	Negative charged surface: 206.816	Volume: 345.75
Hydrophobic surface: 488.028	Hydrophilic surface: 97.033

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.