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MMsINC code: MMs02825889

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S1c2c(N(c3c1cccc3)CCCN1CCOCC1)cc(cc2)C(=O)C

InChI:

InChI=1/C21H24N2O2S/c1-16(24)17-7-8-21-19(15-17)23(18-5-2-3-6-20(18)26-21)10-4-9-22-11-13-25-14-12-22/h2-3,5-8,15H,4,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.128 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -4.44361	SlogP: 4.2142	Reactive groups: 0

Topological Properties
Globularity: 0.0785711	Sterimol/B1: 2.30689	Sterimol/B2: 3.32217	Sterimol/B3: 3.96349
Sterimol/B4: 12.2878	Sterimol/L: 14.7743

Surface and Volume Properties
Accessible surface: 620.946	Positive charged surface: 414.314	Negative charged surface: 206.632	Volume: 358.75
Hydrophobic surface: 522.448	Hydrophilic surface: 98.498

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02825890
PUBCHEM-ZINC01851598