MMsINC Database Search


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MMsINC code: MMs02029768

Type: Neutral
Formula: C₁₆H₁₂N₄O₂S₂

SMILES:

S1C=Cn2cc(nc12)-c1ccc(NS(=O)(=O)c2cccnc2)cc1

InChI:

InChI=1/C16H12N4O2S2/c21-24(22,14-2-1-7-17-10-14)19-13-5-3-12(4-6-13)15-11-20-8-9-23-16(20)18-15/h1-11,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2356 kcal/mol

Physical Properties
Molecular Weight: 356.43 g/mol	logS: -3.89758	SlogP: 3.2798	Reactive groups: 0

Topological Properties
Globularity: 0.0734852	Sterimol/B1: 2.3874	Sterimol/B2: 3.03366	Sterimol/B3: 4.79535
Sterimol/B4: 6.74703	Sterimol/L: 16.3703

Surface and Volume Properties
Accessible surface: 550.795	Positive charged surface: 280.181	Negative charged surface: 270.613	Volume: 304.875
Hydrophobic surface: 409.244	Hydrophilic surface: 141.551

Pharmacophoric Properties
Hydrogen bond donors: 1	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.