MMsINC Database Search


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MMsINC code: MMs00120020

Type: Neutral
Formula: C₁₄H₁₄N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H14N2O4S/c1-15(11-12-7-3-2-4-8-12)21(19,20)14-10-6-5-9-13(14)16(17)18/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5654 kcal/mol

Physical Properties
Molecular Weight: 306.342 g/mol	logS: -3.85657	SlogP: 2.6819	Reactive groups: 0

Topological Properties
Globularity: 0.11326	Sterimol/B1: 2.37826	Sterimol/B2: 2.50484	Sterimol/B3: 5.01897
Sterimol/B4: 6.09992	Sterimol/L: 14.5223

Surface and Volume Properties
Accessible surface: 487.834	Positive charged surface: 250.365	Negative charged surface: 237.469	Volume: 266.125
Hydrophobic surface: 384.786	Hydrophilic surface: 103.048

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.