MMsINC Database Search


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MMsINC code: MMs00068292

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1c2ncccc2ccc1

InChI:

InChI=1/C15H18N2O2S/c18-20(19,17-11-3-1-2-4-12-17)14-9-5-7-13-8-6-10-16-15(13)14/h5-10H,1-4,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3036 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.8429	SlogP: 2.7995	Reactive groups: 0

Topological Properties
Globularity: 0.0804831	Sterimol/B1: 2.47538	Sterimol/B2: 3.26647	Sterimol/B3: 4.17911
Sterimol/B4: 7.28296	Sterimol/L: 13.3061

Surface and Volume Properties
Accessible surface: 475.192	Positive charged surface: 304.778	Negative charged surface: 164.879	Volume: 269.5
Hydrophobic surface: 423.405	Hydrophilic surface: 51.787

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.