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MMsINC code: MMs00726150

Type: Neutral
Formula: C₂₁H₂₆N₂O₂S

SMILES:

S(CCNC(=O)c1ccc(cc1)CN1CCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O2S/c1-17-2-8-20(9-3-17)26-15-10-22-21(24)19-6-4-18(5-7-19)16-23-11-13-25-14-12-23/h2-9H,10-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2554 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -4.9836	SlogP: 3.61572	Reactive groups: 0

Topological Properties
Globularity: 0.0257253	Sterimol/B1: 2.4383	Sterimol/B2: 3.17603	Sterimol/B3: 4.23239
Sterimol/B4: 7.91868	Sterimol/L: 21.4966

Surface and Volume Properties
Accessible surface: 685.133	Positive charged surface: 461.232	Negative charged surface: 223.9	Volume: 370.25
Hydrophobic surface: 588.456	Hydrophilic surface: 96.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00726151
CHEMBRIDGE-ZINC02846552