MMsINC Database Search


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MMsINC code: MMs02646863

Type: Neutral
Formula: C₁₆H₁₁NO₄S₂

SMILES:

S(=O)(=O)(N1S(=O)(=O)c2c3c(cccc13)ccc2)c1ccccc1

InChI:

InChI=1/C16H11NO4S2/c18-22(19,13-8-2-1-3-9-13)17-14-10-4-6-12-7-5-11-15(16(12)14)23(17,20)21/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.524 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -5.22006	SlogP: 2.7374	Reactive groups: 0

Topological Properties
Globularity: 0.132333	Sterimol/B1: 2.27468	Sterimol/B2: 4.7816	Sterimol/B3: 5.10212
Sterimol/B4: 5.93534	Sterimol/L: 13.4171

Surface and Volume Properties
Accessible surface: 501.227	Positive charged surface: 204.574	Negative charged surface: 285.858	Volume: 278.625
Hydrophobic surface: 391.149	Hydrophilic surface: 110.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.