MMsINC Database Search


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MMsINC code: MMs01631917

Type: Neutral
Formula: C₁₆H₂₀FN₅OS

SMILES:

S(CC(=O)NC1CCCCC1)c1nnc(n1N)-c1cc(F)ccc1

InChI:

InChI=1/C16H20FN5OS/c17-12-6-4-5-11(9-12)15-20-21-16(22(15)18)24-10-14(23)19-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10,18H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9166 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -6.2108	SlogP: 2.339	Reactive groups: 0

Topological Properties
Globularity: 0.0188327	Sterimol/B1: 2.48604	Sterimol/B2: 3.03799	Sterimol/B3: 3.39428
Sterimol/B4: 5.39209	Sterimol/L: 20.7605

Surface and Volume Properties
Accessible surface: 605.289	Positive charged surface: 378.562	Negative charged surface: 226.727	Volume: 316.75
Hydrophobic surface: 441.689	Hydrophilic surface: 163.6

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.