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MMsINC code: MMs01150551

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)NC1CCCCC1)c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C22H24N2O2S/c1-15-7-5-12-19-20(15)24-22(26-19)27-14-16-8-6-9-17(13-16)21(25)23-18-10-3-2-4-11-18/h5-9,12-13,18H,2-4,10-11,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7793 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -7.18367	SlogP: 5.75742	Reactive groups: 0

Topological Properties
Globularity: 0.0379178	Sterimol/B1: 2.24859	Sterimol/B2: 2.6327	Sterimol/B3: 5.82183
Sterimol/B4: 7.51019	Sterimol/L: 21.2207

Surface and Volume Properties
Accessible surface: 683.825	Positive charged surface: 431.863	Negative charged surface: 251.962	Volume: 370.5
Hydrophobic surface: 575.338	Hydrophilic surface: 108.487

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.