MMsINC Database Search


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MMsINC code: MMs02228252

Type: Neutral
Formula: C₁₀H₆N₄O₄S

SMILES:

S(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0071 kcal/mol

Physical Properties
Molecular Weight: 278.248 g/mol	logS: -5.3152	SlogP: 2.4442	Reactive groups: 0

Topological Properties
Globularity: 0.154663	Sterimol/B1: 2.73854	Sterimol/B2: 3.29264	Sterimol/B3: 5.4654
Sterimol/B4: 5.49936	Sterimol/L: 13.5017

Surface and Volume Properties
Accessible surface: 438.464	Positive charged surface: 189.693	Negative charged surface: 248.771	Volume: 215.375
Hydrophobic surface: 239.594	Hydrophilic surface: 198.87

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.