MMsINC Database Search


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MMsINC code: MMs03884402

Type: Ionized
Formula: C₁₀H₁₄N₃O₄S-

SMILES:

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

InChI:

InChI=1/C10H14N3O4S/c1-3-7(2)12-9-5-4-8(18(11,16)17)6-10(9)13(14)15/h4-7,12H,3H2,1-2H3,(H-,11,16,17)/q-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7874 kcal/mol

Physical Properties
Molecular Weight: 272.305 g/mol	logS: -3.07876	SlogP: 1.7768	Reactive groups: 0

Topological Properties
Globularity: 0.125044	Sterimol/B1: 2.37222	Sterimol/B2: 4.03257	Sterimol/B3: 4.95137
Sterimol/B4: 5.03639	Sterimol/L: 12.9957

Surface and Volume Properties
Accessible surface: 461.467	Positive charged surface: 212.332	Negative charged surface: 249.135	Volume: 231.625
Hydrophobic surface: 243.663	Hydrophilic surface: 217.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs03884401
PUBCHEM-ZINC06870778