MMsINC Database Search


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MMsINC code: MMs03120384

Type: Neutral
Formula: C₈H₄N₄O₄S

SMILES:

s1c([N+](=O)[O-])c(cc1[N+](=O)[O-])-c1ncncc1

InChI:

InChI=1/C8H4N4O4S/c13-11(14)7-3-5(8(17-7)12(15)16)6-1-2-9-4-10-6/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0917 kcal/mol

Physical Properties
Molecular Weight: 252.21 g/mol	logS: -4.53965	SlogP: 2.0215	Reactive groups: 0

Topological Properties
Globularity: 0.0638503	Sterimol/B1: 2.09814	Sterimol/B2: 2.67249	Sterimol/B3: 3.63024
Sterimol/B4: 6.80948	Sterimol/L: 12.3015

Surface and Volume Properties
Accessible surface: 400.577	Positive charged surface: 160.164	Negative charged surface: 240.413	Volume: 187.25
Hydrophobic surface: 189.621	Hydrophilic surface: 210.956

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.