MMsINC Database Search


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MMsINC code: MMs01550984

Type: Neutral
Formula: C₁₁H₁₁FN₄S

SMILES:

S(Cc1ccccc1F)c1nc(N)cc(n1)N

InChI:

InChI=1/C11H11FN4S/c12-8-4-2-1-3-7(8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.70969 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.03804	SlogP: 2.3388	Reactive groups: 0

Topological Properties
Globularity: 0.0679627	Sterimol/B1: 2.42058	Sterimol/B2: 4.11476	Sterimol/B3: 4.6474
Sterimol/B4: 5.0626	Sterimol/L: 14.8188

Surface and Volume Properties
Accessible surface: 464.603	Positive charged surface: 273.342	Negative charged surface: 191.261	Volume: 221.875
Hydrophobic surface: 246.022	Hydrophilic surface: 218.581

Pharmacophoric Properties
Hydrogen bond donors: 2	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.