MMsINC Database Search


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MMsINC code: MMs03503792

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(n1nc(cc1)C1CC1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8189 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.85069	SlogP: 2.30592	Reactive groups: 0

Topological Properties
Globularity: 0.0989681	Sterimol/B1: 2.53717	Sterimol/B2: 2.56334	Sterimol/B3: 5.39351
Sterimol/B4: 6.0086	Sterimol/L: 14.7466

Surface and Volume Properties
Accessible surface: 489.026	Positive charged surface: 251.238	Negative charged surface: 237.788	Volume: 244.375
Hydrophobic surface: 353.478	Hydrophilic surface: 135.548

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.