MMsINC Database Search


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MMsINC code: MMs01529889

Type: Ionized
Formula: C₉H₁₀N₃O₆S-

SMILES:

S(=O)(=O)(NC)c1cc([N+](=O)[O-])c(NCC(=O)[O-])cc1

InChI:

InChI=1/C9H11N3O6S/c1-10-19(17,18)6-2-3-7(11-5-9(13)14)8(4-6)12(15)16/h2-4,10-11H,5H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6956 kcal/mol

Physical Properties
Molecular Weight: 288.26 g/mol	logS: -2.06584	SlogP: -1.3353	Reactive groups: 0

Topological Properties
Globularity: 0.0795662	Sterimol/B1: 2.50406	Sterimol/B2: 4.12609	Sterimol/B3: 4.83557
Sterimol/B4: 4.99616	Sterimol/L: 14.3933

Surface and Volume Properties
Accessible surface: 462.147	Positive charged surface: 221.741	Negative charged surface: 240.406	Volume: 224.625
Hydrophobic surface: 199.81	Hydrophilic surface: 262.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

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Parent related molecule:

MMs01529888
ENAMINE-ZINC03888850