MMsINC Database Search


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MMsINC code: MMs01136700

Type: Neutral
Formula: C₁₈H₂₅FN₄OS

SMILES:

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

InChI:

InChI=1/C18H25FN4OS/c1-4-10-20-17(24)9-11-23(13(2)3)18-21-16(22-25-18)12-14-5-7-15(19)8-6-14/h5-8,13H,4,9-12H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0232 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -4.41812	SlogP: 3.39907	Reactive groups: 0

Topological Properties
Globularity: 0.0873007	Sterimol/B1: 2.82688	Sterimol/B2: 3.7898	Sterimol/B3: 4.17872
Sterimol/B4: 9.18197	Sterimol/L: 18.1304

Surface and Volume Properties
Accessible surface: 653.885	Positive charged surface: 444.79	Negative charged surface: 209.096	Volume: 352.125
Hydrophobic surface: 515.109	Hydrophilic surface: 138.776

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.