MMsINC Database Search


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MMsINC code: MMs00103579

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2061 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.45578	SlogP: 3.44491	Reactive groups: 0

Topological Properties
Globularity: 0.102068	Sterimol/B1: 2.40454	Sterimol/B2: 4.06612	Sterimol/B3: 5.51938
Sterimol/B4: 5.80552	Sterimol/L: 13.7629

Surface and Volume Properties
Accessible surface: 505.368	Positive charged surface: 294.889	Negative charged surface: 210.478	Volume: 287
Hydrophobic surface: 451.738	Hydrophilic surface: 53.63

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.