MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01183845

Type: Tautomer
Formula: C₁₅H₁₆F₃N₃O₃S

SMILES:

S(=O)(=O)(CC(=O)N(Cc1nc([nH]c1)-c1ccccc1)CC(F)(F)F)C

InChI:

InChI=1/C15H16F3N3O3S/c1-25(23,24)9-13(22)21(10-15(16,17)18)8-12-7-19-14(20-12)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9598 kcal/mol

Physical Properties
Molecular Weight: 375.371 g/mol	logS: -4.06198	SlogP: 2.6985	Reactive groups: 0

Topological Properties
Globularity: 0.0693206	Sterimol/B1: 2.50846	Sterimol/B2: 2.53897	Sterimol/B3: 4.58962
Sterimol/B4: 8.27441	Sterimol/L: 15.0839

Surface and Volume Properties
Accessible surface: 583.486	Positive charged surface: 281.08	Negative charged surface: 302.406	Volume: 309.25
Hydrophobic surface: 361.341	Hydrophilic surface: 222.145

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01183844
COMGENEX-ZINC06688821