MMsINC Database Search


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MMsINC code: MMs03172160

Type: Ionized
Formula: C₈H₁₀N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)NC)ccc1

InChI:

InChI=1/C8H11N3O3S/c1-10-8(12)11-6-3-2-4-7(5-6)15(9,13)14/h2-5H,1H3,(H4,9,10,11,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.358904 kcal/mol

Physical Properties
Molecular Weight: 228.252 g/mol	logS: -1.67919	SlogP: 0.4095	Reactive groups: 0

Topological Properties
Globularity: 0.0292883	Sterimol/B1: 3.04557	Sterimol/B2: 3.25405	Sterimol/B3: 3.59681
Sterimol/B4: 5.08573	Sterimol/L: 13.6986

Surface and Volume Properties
Accessible surface: 418.866	Positive charged surface: 228.137	Negative charged surface: 190.729	Volume: 191
Hydrophobic surface: 239.399	Hydrophilic surface: 179.467

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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:

MMs03172159
PUBCHEM-ZINC04794916