MMsINC Database Search


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MMsINC code: MMs02389029

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(N)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5801 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.92807	SlogP: 2.37802	Reactive groups: 0

Topological Properties
Globularity: 0.3038	Sterimol/B1: 2.07633	Sterimol/B2: 3.79703	Sterimol/B3: 4.91356
Sterimol/B4: 7.44731	Sterimol/L: 10.7757

Surface and Volume Properties
Accessible surface: 448.669	Positive charged surface: 255.345	Negative charged surface: 193.324	Volume: 239.5
Hydrophobic surface: 314.267	Hydrophilic surface: 134.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.