MMsINC Database Search


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MMsINC code: MMs00311641

Type: Ionized
Formula: C₁₀H₁₂N₃O₅S-

SMILES:

S(=O)([O-])(=[NH])c1cc([N+](=O)[O-])c(N2CCOCC2)cc1

InChI:

InChI=1/C10H12N3O5S/c11-19(16,17)8-1-2-9(10(7-8)13(14)15)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H-,11,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3139 kcal/mol

Physical Properties
Molecular Weight: 286.288 g/mol	logS: -2.645	SlogP: 0.403	Reactive groups: 0

Topological Properties
Globularity: 0.114705	Sterimol/B1: 2.50034	Sterimol/B2: 3.01338	Sterimol/B3: 3.91187
Sterimol/B4: 6.18459	Sterimol/L: 13.0469

Surface and Volume Properties
Accessible surface: 446.511	Positive charged surface: 233.435	Negative charged surface: 213.076	Volume: 229.625
Hydrophobic surface: 255.189	Hydrophilic surface: 191.322

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00311640
ASINEX-ZINC04158823