MMsINC Database Search


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MMsINC code: MMs00209148

Type: Neutral
Formula: C₂₀H₂₄FN₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)C1CCCCC1)c1ccc(F)cc1

InChI:

InChI=1/C20H24FN3O3S/c21-17-8-10-19(11-9-17)28(26,27)24(18-6-2-1-3-7-18)15-20(25)23-14-16-5-4-12-22-13-16/h4-5,8-13,18H,1-3,6-7,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9749 kcal/mol

Physical Properties
Molecular Weight: 405.494 g/mol	logS: -3.74689	SlogP: 3.1269	Reactive groups: 0

Topological Properties
Globularity: 0.148871	Sterimol/B1: 3.71496	Sterimol/B2: 4.08866	Sterimol/B3: 5.33064
Sterimol/B4: 8.64259	Sterimol/L: 15.2776

Surface and Volume Properties
Accessible surface: 638.63	Positive charged surface: 415.433	Negative charged surface: 223.197	Volume: 369.125
Hydrophobic surface: 539.894	Hydrophilic surface: 98.736

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.