MMsINC Database Search


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MMsINC code: MMs02941456

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S₂

SMILES:

S(c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C18H14N2O4S2/c21-20(22)16-11-5-7-13-18(16)26(23,24)19-15-10-4-6-12-17(15)25-14-8-2-1-3-9-14/h1-13,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.523 kcal/mol

Physical Properties
Molecular Weight: 386.452 g/mol	logS: -6.68221	SlogP: 4.5468	Reactive groups: 0

Topological Properties
Globularity: 0.0941963	Sterimol/B1: 3.41409	Sterimol/B2: 4.77787	Sterimol/B3: 4.90406
Sterimol/B4: 5.0017	Sterimol/L: 16.5421

Surface and Volume Properties
Accessible surface: 574.869	Positive charged surface: 253.912	Negative charged surface: 320.957	Volume: 325.5
Hydrophobic surface: 424.832	Hydrophilic surface: 150.037

Pharmacophoric Properties
Hydrogen bond donors: 1	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.