MMsINC Database Search


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MMsINC code: MMs00829290

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccccc1

InChI:

InChI=1/C12H12N2O2S/c15-17(16,12-6-2-1-3-7-12)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5929 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -1.73262	SlogP: 1.8265	Reactive groups: 0

Topological Properties
Globularity: 0.118165	Sterimol/B1: 2.94907	Sterimol/B2: 3.40612	Sterimol/B3: 4.73221
Sterimol/B4: 5.64979	Sterimol/L: 14.081

Surface and Volume Properties
Accessible surface: 456.87	Positive charged surface: 261.68	Negative charged surface: 195.191	Volume: 225.875
Hydrophobic surface: 357.147	Hydrophilic surface: 99.723

Pharmacophoric Properties
Hydrogen bond donors: 1	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.