MMsINC Database Search


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MMsINC code: MMs02230675

Type: Neutral
Formula: C₁₀H₆N₄O₄S

SMILES:

S(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ncncc1

InChI:

InChI=1/C10H6N4O4S/c15-13(16)7-1-2-9(8(5-7)14(17)18)19-10-3-4-11-6-12-10/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2009 kcal/mol

Physical Properties
Molecular Weight: 278.248 g/mol	logS: -5.02472	SlogP: 2.4442	Reactive groups: 0

Topological Properties
Globularity: 0.148812	Sterimol/B1: 2.46765	Sterimol/B2: 3.67576	Sterimol/B3: 4.67545
Sterimol/B4: 6.37541	Sterimol/L: 13.6393

Surface and Volume Properties
Accessible surface: 433.129	Positive charged surface: 192.094	Negative charged surface: 241.034	Volume: 215.125
Hydrophobic surface: 206.685	Hydrophilic surface: 226.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.