MMsINC Database Search


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MMsINC code: MMs02807756

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H21NO2S/c1-13-9-14(2)12-18(11-13)21(19,20)17-8-7-15-5-3-4-6-16(15)10-17/h3-8,10,13-14H,9,11-12H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8871 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.33401	SlogP: 3.5064	Reactive groups: 0

Topological Properties
Globularity: 0.202807	Sterimol/B1: 2.61088	Sterimol/B2: 2.80491	Sterimol/B3: 5.90426
Sterimol/B4: 6.12086	Sterimol/L: 13.6571

Surface and Volume Properties
Accessible surface: 505.622	Positive charged surface: 305.755	Negative charged surface: 192.309	Volume: 291.125
Hydrophobic surface: 416.783	Hydrophilic surface: 88.839

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.