MMsINC Database Search


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MMsINC code: MMs00136904

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nn1c(ccc1C)C)c1ccccc1

InChI:

InChI=1/C12H14N2O2S/c1-10-8-9-11(2)14(10)13-17(15,16)12-6-4-3-5-7-12/h3-9,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.968 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -2.37577	SlogP: 2.03734	Reactive groups: 0

Topological Properties
Globularity: 0.337314	Sterimol/B1: 2.13985	Sterimol/B2: 4.10497	Sterimol/B3: 4.77763
Sterimol/B4: 6.96638	Sterimol/L: 11.1708

Surface and Volume Properties
Accessible surface: 438.908	Positive charged surface: 240.877	Negative charged surface: 198.032	Volume: 231.25
Hydrophobic surface: 360.934	Hydrophilic surface: 77.974

Pharmacophoric Properties
Hydrogen bond donors: 1	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.