MMsINC Database Search


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MMsINC code: MMs00832113

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1c2ncccc2ccc1

InChI:

InChI=1/C13H16N2O2S/c1-3-15(4-2)18(16,17)12-9-5-7-11-8-6-10-14-13(11)12/h5-10H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8149 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -2.5414	SlogP: 2.2653	Reactive groups: 0

Topological Properties
Globularity: 0.118112	Sterimol/B1: 2.35193	Sterimol/B2: 2.54789	Sterimol/B3: 5.17822
Sterimol/B4: 7.32809	Sterimol/L: 12.3611

Surface and Volume Properties
Accessible surface: 450.352	Positive charged surface: 271.19	Negative charged surface: 173.674	Volume: 246.875
Hydrophobic surface: 354.473	Hydrophilic surface: 95.879

Pharmacophoric Properties
Hydrogen bond donors: 0	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.