MMsINC Database Search


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MMsINC code: MMs00491007

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ccncc1)c1ccccc1

InChI:

InChI=1/C13H14N2O2S/c16-18(17,13-4-2-1-3-5-13)15-11-8-12-6-9-14-10-7-12/h1-7,9-10,15H,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.687 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -1.79409	SlogP: 1.60257	Reactive groups: 0

Topological Properties
Globularity: 0.122056	Sterimol/B1: 2.40841	Sterimol/B2: 3.53079	Sterimol/B3: 3.69781
Sterimol/B4: 6.69616	Sterimol/L: 13.4149

Surface and Volume Properties
Accessible surface: 485.244	Positive charged surface: 287.649	Negative charged surface: 197.595	Volume: 242.375
Hydrophobic surface: 386.612	Hydrophilic surface: 98.632

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.