MMsINC Database Search


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MMsINC code: MMs00997815

Type: Neutral
Formula: C₁₇H₂₀FN₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(C(=O)NCc2cccnc2)c(F)cc1

InChI:

InChI=1/C17H20FN3O3S/c1-3-21(4-2)25(23,24)14-7-8-16(18)15(10-14)17(22)20-12-13-6-5-9-19-11-13/h5-11H,3-4,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6238 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -2.90373	SlogP: 2.4476	Reactive groups: 0

Topological Properties
Globularity: 0.0888298	Sterimol/B1: 2.2487	Sterimol/B2: 3.32437	Sterimol/B3: 5.48293
Sterimol/B4: 7.66365	Sterimol/L: 15.3954

Surface and Volume Properties
Accessible surface: 595.066	Positive charged surface: 371.504	Negative charged surface: 223.562	Volume: 329.875
Hydrophobic surface: 445.391	Hydrophilic surface: 149.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.