MMsINC Database Search


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MMsINC code: MMs02132471

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCCC1c1cccnc1)c1ccccc1

InChI:

InChI=1/C15H16N2O2S/c18-20(19,14-7-2-1-3-8-14)17-11-5-9-15(17)13-6-4-10-16-12-13/h1-4,6-8,10,12,15H,5,9,11H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2998 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -2.36058	SlogP: 2.7029	Reactive groups: 0

Topological Properties
Globularity: 0.166109	Sterimol/B1: 3.19481	Sterimol/B2: 3.49006	Sterimol/B3: 4.87661
Sterimol/B4: 6.46561	Sterimol/L: 13.8032

Surface and Volume Properties
Accessible surface: 491.723	Positive charged surface: 301.3	Negative charged surface: 190.423	Volume: 268.75
Hydrophobic surface: 431.146	Hydrophilic surface: 60.577

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.