MMsINC Database Search


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MMsINC code: MMs01529740

Type: Ionized
Formula: C₈H₁₂N₃O₂S-

SMILES:

S(=O)([O-])(=[NH])c1cc(N)c(N(C)C)cc1

InChI:

InChI=1/C8H12N3O2S/c1-11(2)8-4-3-6(5-7(8)9)14(10,12)13/h3-5H,9H2,1-2H3,(H-,10,12,13)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8998 kcal/mol

Physical Properties
Molecular Weight: 214.269 g/mol	logS: -1.28417	SlogP: 0.3064	Reactive groups: 0

Topological Properties
Globularity: 0.101375	Sterimol/B1: 2.45372	Sterimol/B2: 2.59976	Sterimol/B3: 3.97656
Sterimol/B4: 5.60402	Sterimol/L: 11.8156

Surface and Volume Properties
Accessible surface: 397.744	Positive charged surface: 246.391	Negative charged surface: 151.353	Volume: 190.625
Hydrophobic surface: 246.27	Hydrophilic surface: 151.474

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 0
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:

MMs01529739
ENAMINE-ZINC03888664