MMsINC Database Search


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MMsINC code: MMs02115399

Type: Ionized
Formula: C₁₀H₁₂N₃S+

SMILES:

s1cccc1C1[NH2+]CCc2[nH]cnc12

InChI:

InChI=1/C10H11N3S/c1-2-8(14-5-1)10-9-7(3-4-11-10)12-6-13-9/h1-2,5-6,10-11H,3-4H2,(H,12,13)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6956 kcal/mol

Physical Properties
Molecular Weight: 206.293 g/mol	logS: -1.76949	SlogP: 0.77557	Reactive groups: 0

Topological Properties
Globularity: 0.143121	Sterimol/B1: 3.36773	Sterimol/B2: 3.81137	Sterimol/B3: 4.59221
Sterimol/B4: 4.9848	Sterimol/L: 11.5505

Surface and Volume Properties
Accessible surface: 399.027	Positive charged surface: 284.45	Negative charged surface: 114.577	Volume: 195
Hydrophobic surface: 317.212	Hydrophilic surface: 81.815

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

Parent related molecule:

MMs02115397
KEYORGANICS-ZINC04002722