MMsINC Database Search


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MMsINC code: MMs00144698

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C20H18N2O4S/c23-22(24)19-13-7-8-14-20(19)27(25,26)21(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-14H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8011 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -5.62447	SlogP: 4.5187	Reactive groups: 0

Topological Properties
Globularity: 0.14576	Sterimol/B1: 4.01711	Sterimol/B2: 4.08125	Sterimol/B3: 5.09381
Sterimol/B4: 6.7524	Sterimol/L: 14.5645

Surface and Volume Properties
Accessible surface: 575.549	Positive charged surface: 280.929	Negative charged surface: 294.62	Volume: 345
Hydrophobic surface: 461.812	Hydrophilic surface: 113.737

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.