MMsINC Database Search


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MMsINC code: MMs00096649

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H17NO2S/c17-19(18,16-10-4-1-5-11-16)15-9-8-13-6-2-3-7-14(13)12-15/h2-3,6-9,12H,1,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2112 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.93047	SlogP: 3.0144	Reactive groups: 0

Topological Properties
Globularity: 0.0757138	Sterimol/B1: 2.71415	Sterimol/B2: 3.87199	Sterimol/B3: 4.57823
Sterimol/B4: 4.96978	Sterimol/L: 14.7707

Surface and Volume Properties
Accessible surface: 486.601	Positive charged surface: 284.818	Negative charged surface: 190.711	Volume: 261.25
Hydrophobic surface: 434.202	Hydrophilic surface: 52.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.