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MMsINC code: MMs01260276

Type: Neutral
Formula: C₁₈H₁₇FN₄O₂S

SMILES:

S(CC(=O)c1[nH]ccc1)c1nnc(n1CC=C)COc1ccc(F)cc1

InChI:

InChI=1/C18H17FN4O2S/c1-2-10-23-17(11-25-14-7-5-13(19)6-8-14)21-22-18(23)26-12-16(24)15-4-3-9-20-15/h2-9,20H,1,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2154 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -4.63723	SlogP: 4.0181	Reactive groups: 0

Topological Properties
Globularity: 0.0366905	Sterimol/B1: 2.3037	Sterimol/B2: 3.21882	Sterimol/B3: 3.60608
Sterimol/B4: 8.45878	Sterimol/L: 21.0273

Surface and Volume Properties
Accessible surface: 642.472	Positive charged surface: 327.341	Negative charged surface: 315.131	Volume: 337.875
Hydrophobic surface: 424.174	Hydrophilic surface: 218.298

Pharmacophoric Properties
Hydrogen bond donors: 1	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.