MMsINC Database Search


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MMsINC code: MMs01151128

Type: Neutral
Formula: C₁₈H₂₃FN₄OS

SMILES:

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

InChI:

InChI=1/C18H23FN4OS/c1-12(2)20-17(24)14-4-3-9-23(11-14)18-21-16(22-25-18)10-13-5-7-15(19)8-6-13/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,20,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8427 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -4.31608	SlogP: 3.00897	Reactive groups: 0

Topological Properties
Globularity: 0.0674054	Sterimol/B1: 2.71953	Sterimol/B2: 3.29819	Sterimol/B3: 4.71021
Sterimol/B4: 7.03103	Sterimol/L: 17.9122

Surface and Volume Properties
Accessible surface: 629.14	Positive charged surface: 436.733	Negative charged surface: 192.407	Volume: 340.5
Hydrophobic surface: 512.24	Hydrophilic surface: 116.9

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.