MMsINC Database Search


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MMsINC code: MMs01148846

Type: Neutral
Formula: C₁₈H₂₃FN₄OS

SMILES:

s1nc(nc1N1CC(CCC1)C(=O)NCCC)Cc1ccc(F)cc1

InChI:

InChI=1/C18H23FN4OS/c1-2-9-20-17(24)14-4-3-10-23(12-14)18-21-16(22-25-18)11-13-5-7-15(19)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,20,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9718 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -4.19064	SlogP: 3.01057	Reactive groups: 0

Topological Properties
Globularity: 0.0678624	Sterimol/B1: 2.56518	Sterimol/B2: 4.01275	Sterimol/B3: 4.40242
Sterimol/B4: 9.09503	Sterimol/L: 17.3547

Surface and Volume Properties
Accessible surface: 638.882	Positive charged surface: 454.46	Negative charged surface: 184.422	Volume: 340.25
Hydrophobic surface: 540.005	Hydrophilic surface: 98.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.