MMsINC Database Search


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MMsINC code: MMs02663151

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1ccccc1C

InChI:

InChI=1/C13H14N2O2S/c1-11-6-2-3-8-13(11)18(16,17)15-10-12-7-4-5-9-14-12/h2-9,15H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0097 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.04601	SlogP: 2.13492	Reactive groups: 0

Topological Properties
Globularity: 0.131753	Sterimol/B1: 2.36971	Sterimol/B2: 3.16018	Sterimol/B3: 4.84855
Sterimol/B4: 6.1101	Sterimol/L: 14.0377

Surface and Volume Properties
Accessible surface: 470.266	Positive charged surface: 261.099	Negative charged surface: 209.168	Volume: 242.125
Hydrophobic surface: 380.942	Hydrophilic surface: 89.324

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.