MMsINC Database Search


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MMsINC code: MMs01305972

Type: Neutral
Formula: C₁₆H₁₆FN₃S

SMILES:

s1cc(nc1CCn1nc(cc1C)C)-c1ccc(F)cc1

InChI:

InChI=1/C16H16FN3S/c1-11-9-12(2)20(19-11)8-7-16-18-15(10-21-16)13-3-5-14(17)6-4-13/h3-6,9-10H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0332 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -3.56269	SlogP: 4.27161	Reactive groups: 0

Topological Properties
Globularity: 0.0181436	Sterimol/B1: 2.7601	Sterimol/B2: 2.77352	Sterimol/B3: 4.35721
Sterimol/B4: 5.43484	Sterimol/L: 17.5235

Surface and Volume Properties
Accessible surface: 556.775	Positive charged surface: 303.207	Negative charged surface: 253.568	Volume: 282.375
Hydrophobic surface: 532.93	Hydrophilic surface: 23.845

Pharmacophoric Properties
Hydrogen bond donors: 0	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.