MMsINC Database Search


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

MMsINC code: MMs01799623

Type: Neutral
Formula: C₁₄H₁₃F₃N₄O₃S

SMILES:

s1cc(nc1NC(NC(=O)c1cccnc1)(C(OC)=O)C(F)(F)F)C

InChI:

InChI=1/C14H13F3N4O3S/c1-8-7-25-12(19-8)21-13(11(23)24-2,14(15,16)17)20-10(22)9-4-3-5-18-6-9/h3-7H,1-2H3,(H,19,21)(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.213 kcal/mol

Physical Properties
Molecular Weight: 374.343 g/mol	logS: -3.19555	SlogP: 2.53992	Reactive groups: 1

Topological Properties
Globularity: 0.19175	Sterimol/B1: 3.50347	Sterimol/B2: 4.23445	Sterimol/B3: 4.93045
Sterimol/B4: 7.40151	Sterimol/L: 14.886

Surface and Volume Properties
Accessible surface: 551.995	Positive charged surface: 322.994	Negative charged surface: 229.001	Volume: 294.75
Hydrophobic surface: 387.366	Hydrophilic surface: 164.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules: no related molecules available.