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MMsINC code: MMs00797964

Type: Neutral
Formula: C₂₁H₂₆N₂O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NCCN1CCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O2S/c1-17-2-8-20(9-3-17)26-16-18-4-6-19(7-5-18)21(24)22-10-11-23-12-14-25-15-13-23/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)=95.1982 kcal/mol

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

Topological Properties
Globularity: 0.0209404	Sterimol/B1: 2.94566	Sterimol/B2: 3.30947	Sterimol/B3: 4.46608
Sterimol/B4: 5.24982	Sterimol/L: 23.3018

Surface and Volume Properties
Accessible surface: 687.049	Positive charged surface: 463.941	Negative charged surface: 223.108	Volume: 370.875
Hydrophobic surface: 595.356	Hydrophilic surface: 91.693

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

MMs00797965
CHEMBRIDGE-ZINC04840663