MMsINC Database Search


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MMsINC code: MMs02638500

Type: Neutral
Formula: C₁₅H₁₂N₂O₂S

SMILES:

S(=O)(=O)(c1ccc(-n2ccnc2)cc1)c1ccccc1

InChI:

InChI=1/C15H12N2O2S/c18-20(19,14-4-2-1-3-5-14)15-8-6-13(7-9-15)17-11-10-16-12-17/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.649 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -3.67152	SlogP: 2.7051	Reactive groups: 0

Topological Properties
Globularity: 0.112123	Sterimol/B1: 2.32503	Sterimol/B2: 3.59657	Sterimol/B3: 3.9638
Sterimol/B4: 6.0802	Sterimol/L: 14.7883

Surface and Volume Properties
Accessible surface: 491.438	Positive charged surface: 247.757	Negative charged surface: 243.681	Volume: 257.625
Hydrophobic surface: 395.153	Hydrophilic surface: 96.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.