MMsINC Database Search


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MMsINC code: MMs01528646

Type: Ionized
Formula: C₉H₁₀N₃O₆S-

SMILES:

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

InChI:

InChI=1/C9H11N3O6S/c1-10-7-3-2-6(4-8(7)12(15)16)19(17,18)11-5-9(13)14/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)=45.5674 kcal/mol

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

Topological Properties
Globularity: 0.0839615	Sterimol/B1: 2.82495	Sterimol/B2: 2.97537	Sterimol/B3: 4.6394
Sterimol/B4: 6.1583	Sterimol/L: 14.441

Surface and Volume Properties
Accessible surface: 456.725	Positive charged surface: 218	Negative charged surface: 238.725	Volume: 223.5
Hydrophobic surface: 202.326	Hydrophilic surface: 254.399

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:

MMs01528645
ENAMINE-ZINC03887496