MMsINC Database Search


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MMsINC code: MMs02750464

Type: Neutral
Formula: C₂₂H₁₅N₃O₂S₂

SMILES:

s1cccc1C=1n2nc(cc2N=CC=1S(=O)(=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H15N3O2S2/c26-29(27,17-10-5-2-6-11-17)20-15-23-21-14-18(16-8-3-1-4-9-16)24-25(21)22(20)19-12-7-13-28-19/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.568 kcal/mol

Physical Properties
Molecular Weight: 417.513 g/mol	logS: -6.87357	SlogP: 4.83559	Reactive groups: 0

Topological Properties
Globularity: 0.0795343	Sterimol/B1: 3.64324	Sterimol/B2: 3.96757	Sterimol/B3: 5.28149
Sterimol/B4: 7.00629	Sterimol/L: 17.5608

Surface and Volume Properties
Accessible surface: 632.963	Positive charged surface: 296.513	Negative charged surface: 336.45	Volume: 366.875
Hydrophobic surface: 543.585	Hydrophilic surface: 89.378

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: 0

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Ions/Tautomers related molecules: no related molecules available.