MMsINC Database Search


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MMsINC code: MMs00404761

Type: Ionized
Formula: C₁₆H₂₀FN₄OS+

SMILES:

s1c(cnc1NC(=O)C[NH+]1CCN(CC1)c1ccccc1F)C

InChI:

InChI=1/C16H19FN4OS/c1-12-10-18-16(23-12)19-15(22)11-20-6-8-21(9-7-20)14-5-3-2-4-13(14)17/h2-5,10H,6-9,11H2,1H3,(H,18,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4045 kcal/mol

Physical Properties
Molecular Weight: 335.427 g/mol	logS: -3.4108	SlogP: 0.93422	Reactive groups: 0

Topological Properties
Globularity: 0.0400568	Sterimol/B1: 3.33838	Sterimol/B2: 3.64337	Sterimol/B3: 3.84216
Sterimol/B4: 4.92862	Sterimol/L: 19.8053

Surface and Volume Properties
Accessible surface: 588.54	Positive charged surface: 397.334	Negative charged surface: 191.207	Volume: 313.375
Hydrophobic surface: 491.56	Hydrophilic surface: 96.98

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00404760
ASINEX-ZINC04926546