MMsINC Database Search


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MMsINC code: MMs00515568

Type: Neutral
Formula: C₁₈H₁₇FN₄OS

SMILES:

S(CC(=O)N(C)C)c1nnc(n1-c1ccccc1)-c1cc(F)ccc1

InChI:

InChI=1/C18H17FN4OS/c1-22(2)16(24)12-25-18-21-20-17(13-7-6-8-14(19)11-13)23(18)15-9-4-3-5-10-15/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.755 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -6.37161	SlogP: 3.2537	Reactive groups: 0

Topological Properties
Globularity: 0.0338723	Sterimol/B1: 3.41696	Sterimol/B2: 3.49161	Sterimol/B3: 5.58115
Sterimol/B4: 6.03126	Sterimol/L: 17.4438

Surface and Volume Properties
Accessible surface: 601.912	Positive charged surface: 369.193	Negative charged surface: 232.719	Volume: 327.375
Hydrophobic surface: 502.781	Hydrophilic surface: 99.131

Pharmacophoric Properties
Hydrogen bond donors: 0	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.