MMsINC Database Search


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MMsINC code: MMs00419031

Type: Neutral
Formula: C₁₅H₁₅F₂N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1cc(F)c(F)cc1)C

InChI:

InChI=1/C15H15F2N3O3S/c1-24(22,23)20(12-4-5-13(16)14(17)7-12)10-15(21)19-9-11-3-2-6-18-8-11/h2-8H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3841 kcal/mol

Physical Properties
Molecular Weight: 355.365 g/mol	logS: -2.57073	SlogP: 1.7086	Reactive groups: 0

Topological Properties
Globularity: 0.0440411	Sterimol/B1: 2.3229	Sterimol/B2: 2.33534	Sterimol/B3: 4.12425
Sterimol/B4: 8.50016	Sterimol/L: 16.398

Surface and Volume Properties
Accessible surface: 561.253	Positive charged surface: 312.645	Negative charged surface: 248.608	Volume: 296.75
Hydrophobic surface: 448.897	Hydrophilic surface: 112.356

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.