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MMsINC code: MMs02039837

Type: Tautomer
Formula: C₁₁H₁₅N₃S+2

SMILES:

S(CC[NH3+])c1[nH+]cc([nH]1)-c1ccccc1

InChI:

InChI=1/C11H13N3S/c12-6-7-15-11-13-8-10(14-11)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2,(H,13,14)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8496 kcal/mol

Physical Properties
Molecular Weight: 221.328 g/mol	logS: -3.65	SlogP: 0.8298	Reactive groups: 0

Topological Properties
Globularity: 0.0724481	Sterimol/B1: 2.90995	Sterimol/B2: 2.97035	Sterimol/B3: 4.33788
Sterimol/B4: 5.39856	Sterimol/L: 15.0695

Surface and Volume Properties
Accessible surface: 465.824	Positive charged surface: 340.959	Negative charged surface: 124.865	Volume: 220.625
Hydrophobic surface: 270.711	Hydrophilic surface: 195.113

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs02039836
IFLAB-ZINC04315968