MMsINC Database Search


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MMsINC code: MMs01666186

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

s1c2c(CCCC2)c(C(=O)NCc2ccc(OC)cc2)c1-n1cccc1

InChI:

InChI=1/C21H22N2O2S/c1-25-16-10-8-15(9-11-16)14-22-20(24)19-17-6-2-3-7-18(17)26-21(19)23-12-4-5-13-23/h4-5,8-13H,2-3,6-7,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1544 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -4.5642	SlogP: 4.62254	Reactive groups: 0

Topological Properties
Globularity: 0.0967966	Sterimol/B1: 2.27768	Sterimol/B2: 4.47429	Sterimol/B3: 5.7902
Sterimol/B4: 8.31472	Sterimol/L: 16.5903

Surface and Volume Properties
Accessible surface: 632.063	Positive charged surface: 395.003	Negative charged surface: 237.061	Volume: 354
Hydrophobic surface: 554.175	Hydrophilic surface: 77.888

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.