MMsINC Database Search


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MMsINC code: MMs00912571

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H19NO2S/c1-13-7-8-17(11-14(13)2)21(19,20)18-10-9-15-5-3-4-6-16(15)12-18/h3-8,11H,9-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5084 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.19805	SlogP: 3.31681	Reactive groups: 0

Topological Properties
Globularity: 0.0543998	Sterimol/B1: 2.19347	Sterimol/B2: 3.24458	Sterimol/B3: 5.09708
Sterimol/B4: 5.16964	Sterimol/L: 16.1321

Surface and Volume Properties
Accessible surface: 528.29	Positive charged surface: 304.044	Negative charged surface: 224.245	Volume: 291
Hydrophobic surface: 472.655	Hydrophilic surface: 55.635

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.