MMsINC Database Search


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MMsINC code: MMs02713726

Type: Ionized
Formula: C₉H₁₀N₃O₃S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)NC(=O)C)cc1

InChI:

InChI=1/C9H11N3O3S2/c1-6(13)11-9(16)12-7-2-4-8(5-3-7)17(10,14)15/h2-5H,1H3,(H4,10,11,12,13,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5715 kcal/mol

Physical Properties
Molecular Weight: 272.329 g/mol	logS: -3.30882	SlogP: 0.4911	Reactive groups: 0

Topological Properties
Globularity: 0.0360879	Sterimol/B1: 3.0953	Sterimol/B2: 3.11109	Sterimol/B3: 3.88084
Sterimol/B4: 5.11011	Sterimol/L: 15.3775

Surface and Volume Properties
Accessible surface: 465.329	Positive charged surface: 198.92	Negative charged surface: 266.409	Volume: 225.25
Hydrophobic surface: 228.932	Hydrophilic surface: 236.397

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

MMs02713725
PUBCHEM-ZINC00615325