MMsINC Database Search


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MMsINC code: MMs02039844

Type: Ionized
Formula: C₁₁H₁₃FN₃S+

SMILES:

S(CC[NH3+])c1[nH]c(cn1)-c1ccc(F)cc1

InChI:

InChI=1/C11H12FN3S/c12-9-3-1-8(2-4-9)10-7-14-11(15-10)16-6-5-13/h1-4,7H,5-6,13H2,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0128 kcal/mol

Physical Properties
Molecular Weight: 238.31 g/mol	logS: -3.96937	SlogP: 1.5498	Reactive groups: 0

Topological Properties
Globularity: 0.0132376	Sterimol/B1: 2.5134	Sterimol/B2: 2.62281	Sterimol/B3: 2.71042
Sterimol/B4: 4.95921	Sterimol/L: 16.6068

Surface and Volume Properties
Accessible surface: 462.69	Positive charged surface: 307.315	Negative charged surface: 155.375	Volume: 222.125
Hydrophobic surface: 302.567	Hydrophilic surface: 160.123

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02039842
IFLAB-ZINC04315971