MMsINC Database Search


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MMsINC code: MMs02104771

Type: Neutral
Formula: C₁₄H₁₅FN₄S

SMILES:

S(c1ccc(F)cc1)c1nc(nc(N2CCCC2)c1)N

InChI:

InChI=1/C14H15FN4S/c15-10-3-5-11(6-4-10)20-13-9-12(17-14(16)18-13)19-7-1-2-8-19/h3-6,9H,1-2,7-8H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9165 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.85291	SlogP: 2.9493	Reactive groups: 0

Topological Properties
Globularity: 0.0683974	Sterimol/B1: 2.63946	Sterimol/B2: 4.4399	Sterimol/B3: 4.57421
Sterimol/B4: 4.83762	Sterimol/L: 15.5036

Surface and Volume Properties
Accessible surface: 515.155	Positive charged surface: 332.733	Negative charged surface: 182.422	Volume: 264.875
Hydrophobic surface: 368.628	Hydrophilic surface: 146.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.