MMsINC Database Search


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MMsINC code: MMs02132475

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCCC1c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C16H18N2O2S/c1-13-6-8-15(9-7-13)21(19,20)18-11-3-5-16(18)14-4-2-10-17-12-14/h2,4,6-10,12,16H,3,5,11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8804 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -2.8345	SlogP: 3.01132	Reactive groups: 0

Topological Properties
Globularity: 0.129439	Sterimol/B1: 3.47927	Sterimol/B2: 3.86448	Sterimol/B3: 5.07844
Sterimol/B4: 6.089	Sterimol/L: 14.7698

Surface and Volume Properties
Accessible surface: 515.344	Positive charged surface: 324.227	Negative charged surface: 191.117	Volume: 284.75
Hydrophobic surface: 455.141	Hydrophilic surface: 60.203

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.