MMsINC Database Search


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MMsINC code: MMs02709632

Type: Neutral
Formula: C₁₉H₁₉NO₂S

SMILES:

S(=O)(=O)(Nc1c(cccc1C)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H19NO2S/c1-3-15-10-6-7-14(2)19(15)20-23(21,22)18-12-11-16-8-4-5-9-17(16)13-18/h4-13,20H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1844 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -5.76076	SlogP: 4.51139	Reactive groups: 0

Topological Properties
Globularity: 0.3081	Sterimol/B1: 2.86851	Sterimol/B2: 4.6809	Sterimol/B3: 5.44223
Sterimol/B4: 6.28906	Sterimol/L: 13.1247

Surface and Volume Properties
Accessible surface: 519.09	Positive charged surface: 289.825	Negative charged surface: 223.49	Volume: 310.5
Hydrophobic surface: 450.106	Hydrophilic surface: 68.984

Pharmacophoric Properties
Hydrogen bond donors: 1	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.