MMsINC Database Search


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MMsINC code: MMs00883571

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NCCC)c1c2ncccc2ccc1

InChI:

InChI=1/C12H14N2O2S/c1-2-8-14-17(15,16)11-7-3-5-10-6-4-9-13-12(10)11/h3-7,9,14H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6493 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -2.34038	SlogP: 1.9231	Reactive groups: 0

Topological Properties
Globularity: 0.104921	Sterimol/B1: 2.43878	Sterimol/B2: 4.46707	Sterimol/B3: 4.76227
Sterimol/B4: 6.31397	Sterimol/L: 12.1693

Surface and Volume Properties
Accessible surface: 439.596	Positive charged surface: 253.506	Negative charged surface: 181.242	Volume: 229.875
Hydrophobic surface: 328.685	Hydrophilic surface: 110.911

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.