MMsINC Database Search


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MMsINC code: MMs00265560

Type: Ionized
Formula: C₈H₁₀N₃O₃S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=NSCCO)cc1

InChI:

InChI=1/C8H10N3O3S2/c9-16(13,14)8-3-1-7(2-4-8)10-11-15-6-5-12/h1-4,12H,5-6H2,(H-,9,13,14)/q-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6603 kcal/mol

Physical Properties
Molecular Weight: 260.318 g/mol	logS: -2.60608	SlogP: 1.3824	Reactive groups: 0

Topological Properties
Globularity: 0.130952	Sterimol/B1: 2.43144	Sterimol/B2: 3.31374	Sterimol/B3: 4.87308
Sterimol/B4: 4.98763	Sterimol/L: 13.204

Surface and Volume Properties
Accessible surface: 459.845	Positive charged surface: 215.304	Negative charged surface: 244.541	Volume: 212
Hydrophobic surface: 301.944	Hydrophilic surface: 157.901

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00265559
ASINEX-ZINC02217638