MMsINC Database Search


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MMsINC code: MMs00849259

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NC(C)C)c1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5788 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -2.46582	SlogP: 1.9215	Reactive groups: 0

Topological Properties
Globularity: 0.175724	Sterimol/B1: 3.59507	Sterimol/B2: 4.82371	Sterimol/B3: 4.90772
Sterimol/B4: 4.94095	Sterimol/L: 11.8377

Surface and Volume Properties
Accessible surface: 443.201	Positive charged surface: 256.9	Negative charged surface: 181.743	Volume: 230.625
Hydrophobic surface: 324.756	Hydrophilic surface: 118.445

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.