MMsINC Database Search


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MMsINC code: MMs02662899

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0343 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -1.89309	SlogP: 2.13492	Reactive groups: 0

Topological Properties
Globularity: 0.134789	Sterimol/B1: 2.37973	Sterimol/B2: 3.26325	Sterimol/B3: 4.7163
Sterimol/B4: 6.12144	Sterimol/L: 14.0484

Surface and Volume Properties
Accessible surface: 465.462	Positive charged surface: 269.587	Negative charged surface: 195.875	Volume: 242.25
Hydrophobic surface: 373.612	Hydrophilic surface: 91.85

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.