MMsINC Database Search


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MMsINC code: MMs00042416

Type: Neutral
Formula: C₁₂H₁₀N₂O₂S

SMILES:

S(c1ccccc1N)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H10N2O2S/c13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)14(15)16/h1-8H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5172 kcal/mol

Physical Properties
Molecular Weight: 246.29 g/mol	logS: -4.74125	SlogP: 3.3282	Reactive groups: 0

Topological Properties
Globularity: 0.181408	Sterimol/B1: 3.58788	Sterimol/B2: 4.13984	Sterimol/B3: 4.45729
Sterimol/B4: 5.0881	Sterimol/L: 12.4938

Surface and Volume Properties
Accessible surface: 426.895	Positive charged surface: 205.985	Negative charged surface: 220.91	Volume: 218.125
Hydrophobic surface: 289.58	Hydrophilic surface: 137.315

Pharmacophoric Properties
Hydrogen bond donors: 1	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.