MMsINC Database Search


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MMsINC code: MMs02122269

Type: Ionized
Formula: C₁₃H₁₆F₃N₄OS+

SMILES:

s1c2n(nc(c2cc1C(=O)N1CC[NH+](CC1)C)C(F)(F)F)C

InChI:

InChI=1/C13H15F3N4OS/c1-18-3-5-20(6-4-18)11(21)9-7-8-10(13(14,15)16)17-19(2)12(8)22-9/h7H,3-6H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9458 kcal/mol

Physical Properties
Molecular Weight: 333.358 g/mol	logS: -3.40473	SlogP: 1.2948	Reactive groups: 0

Topological Properties
Globularity: 0.111278	Sterimol/B1: 2.33826	Sterimol/B2: 2.97051	Sterimol/B3: 5.48276
Sterimol/B4: 7.03385	Sterimol/L: 14.7155

Surface and Volume Properties
Accessible surface: 529.288	Positive charged surface: 332.525	Negative charged surface: 192.19	Volume: 277.5
Hydrophobic surface: 334.025	Hydrophilic surface: 195.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02122268
KEYORGANICS-ZINC04091388