MMsINC Database Search


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MMsINC code: MMs01436501

Type: Neutral
Formula: C₂₃H₂₀FN₅O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc2c1cccc2)-c1cccnc1)c1cc(F)ccc1

InChI:

InChI=1/C23H20FN5O2S/c24-18-6-3-7-19(15-18)32(30,31)29-13-11-28(12-14-29)23-20-8-1-2-9-21(20)26-22(27-23)17-5-4-10-25-16-17/h1-10,15-16H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.445 kcal/mol

Physical Properties
Molecular Weight: 449.51 g/mol	logS: -5.95233	SlogP: 3.3418	Reactive groups: 0

Topological Properties
Globularity: 0.0942828	Sterimol/B1: 2.56131	Sterimol/B2: 3.65244	Sterimol/B3: 3.82883
Sterimol/B4: 11.4026	Sterimol/L: 14.4955

Surface and Volume Properties
Accessible surface: 672.751	Positive charged surface: 397.602	Negative charged surface: 265.742	Volume: 399.125
Hydrophobic surface: 566.598	Hydrophilic surface: 106.153

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.