MMsINC Database Search


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MMsINC code: MMs03506900

Type: Ionized
Formula: C₁₀H₁₆N₃S+

SMILES:

S(C(C([NH3+])C)c1ccccc1)C(N)=N

InChI:

InChI=1/C10H15N3S/c1-7(11)9(14-10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H3,12,13)/p+1/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.0458 kcal/mol

Physical Properties
Molecular Weight: 210.325 g/mol	logS: -2.87978	SlogP: 1.08027	Reactive groups: 0

Topological Properties
Globularity: 0.176654	Sterimol/B1: 2.52547	Sterimol/B2: 2.62591	Sterimol/B3: 4.47881
Sterimol/B4: 7.11566	Sterimol/L: 11.9404

Surface and Volume Properties
Accessible surface: 420.26	Positive charged surface: 284.58	Negative charged surface: 135.679	Volume: 211.75
Hydrophobic surface: 229.38	Hydrophilic surface: 190.88

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

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:

MMs03506899
PUBCHEM-ZINC06036935