MMsINC Database Search


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MMsINC code: MMs02258306

Type: Neutral
Formula: C₁₆H₁₀N₂O₄S

SMILES:

S(c1c2c(cccc2)c([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C16H10N2O4S/c19-17(20)14-10-15(18(21)22)16(13-9-5-4-8-12(13)14)23-11-6-2-1-3-7-11/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.509 kcal/mol

Physical Properties
Molecular Weight: 326.332 g/mol	logS: -7.68848	SlogP: 4.8074	Reactive groups: 0

Topological Properties
Globularity: 0.160158	Sterimol/B1: 2.77705	Sterimol/B2: 5.04002	Sterimol/B3: 5.59404
Sterimol/B4: 6.23224	Sterimol/L: 13.8988

Surface and Volume Properties
Accessible surface: 494.467	Positive charged surface: 183.802	Negative charged surface: 304.568	Volume: 272.375
Hydrophobic surface: 331.866	Hydrophilic surface: 162.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.