MMsINC Database Search


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MMsINC code: MMs00126478

Type: Neutral
Formula: C₁₁H₁₁FN₄S

SMILES:

S(Cc1cc(F)ccc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C11H11FN4S/c12-8-3-1-2-7(4-8)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)=-4.81064 kcal/mol

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

Topological Properties
Globularity: 0.0676148	Sterimol/B1: 2.42285	Sterimol/B2: 4.12894	Sterimol/B3: 4.6341
Sterimol/B4: 5.05868	Sterimol/L: 14.8181

Surface and Volume Properties
Accessible surface: 467.27	Positive charged surface: 273.562	Negative charged surface: 193.708	Volume: 222.5
Hydrophobic surface: 247.233	Hydrophilic surface: 220.037

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.