MMsINC Database Search


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MMsINC code: MMs01074623

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1nc(ccc1)C)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0752 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.35727	SlogP: 2.59832	Reactive groups: 0

Topological Properties
Globularity: 0.0443367	Sterimol/B1: 2.06771	Sterimol/B2: 2.87062	Sterimol/B3: 3.75747
Sterimol/B4: 7.02649	Sterimol/L: 14.2983

Surface and Volume Properties
Accessible surface: 470.767	Positive charged surface: 256.504	Negative charged surface: 214.263	Volume: 243.25
Hydrophobic surface: 385.4	Hydrophilic surface: 85.367

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.