MMsINC Database Search


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MMsINC code: MMs01979268

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4665 kcal/mol

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

Topological Properties
Globularity: 0.105901	Sterimol/B1: 2.58305	Sterimol/B2: 2.86352	Sterimol/B3: 4.67235
Sterimol/B4: 7.23146	Sterimol/L: 12.7887

Surface and Volume Properties
Accessible surface: 461.18	Positive charged surface: 274.652	Negative charged surface: 178.313	Volume: 257.5
Hydrophobic surface: 409.626	Hydrophilic surface: 51.554

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.