MMsINC Database Search


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MMsINC code: MMs01138365

Type: Neutral
Formula: C₁₈H₂₃FN₄OS

SMILES:

s1nc(nc1N(C(C)C)CCC(=O)NC1CC1)Cc1ccc(F)cc1

InChI:

InChI=1/C18H23FN4OS/c1-12(2)23(10-9-17(24)20-15-7-8-15)18-21-16(22-25-18)11-13-3-5-14(19)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1045 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -4.44152	SlogP: 3.15147	Reactive groups: 0

Topological Properties
Globularity: 0.123079	Sterimol/B1: 2.4185	Sterimol/B2: 3.74561	Sterimol/B3: 4.13623
Sterimol/B4: 11.3282	Sterimol/L: 15.2911

Surface and Volume Properties
Accessible surface: 641.726	Positive charged surface: 417.277	Negative charged surface: 224.449	Volume: 345.875
Hydrophobic surface: 480.796	Hydrophilic surface: 160.93

Pharmacophoric Properties
Hydrogen bond donors: 1	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.