MMsINC Database Search


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MMsINC code: MMs00341286

Type: Neutral
Formula: C₁₂H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NCCc1c2cc(ccc2[nH]c1)C)C

InChI:

InChI=1/C12H16N2O2S/c1-9-3-4-12-11(7-9)10(8-13-12)5-6-14-17(2,15)16/h3-4,7-8,13-14H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8128 kcal/mol

Physical Properties
Molecular Weight: 252.338 g/mol	logS: -1.99219	SlogP: 1.56799	Reactive groups: 0

Topological Properties
Globularity: 0.0935624	Sterimol/B1: 2.01922	Sterimol/B2: 3.42023	Sterimol/B3: 3.50352
Sterimol/B4: 7.49113	Sterimol/L: 13.3528

Surface and Volume Properties
Accessible surface: 481.941	Positive charged surface: 277.849	Negative charged surface: 199.594	Volume: 236
Hydrophobic surface: 342.407	Hydrophilic surface: 139.534

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.