MMsINC Database Search


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MMsINC code: MMs00144015

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S=C(N1CCOCC1)c1c2c(n(c1)CCOc1ccccc1C)cccc2

InChI:

InChI=1/C22H24N2O2S/c1-17-6-2-5-9-21(17)26-15-12-24-16-19(18-7-3-4-8-20(18)24)22(27)23-10-13-25-14-11-23/h2-9,16H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.396 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.3775	SlogP: 4.30282	Reactive groups: 0

Topological Properties
Globularity: 0.11599	Sterimol/B1: 3.37497	Sterimol/B2: 4.68758	Sterimol/B3: 5.57329
Sterimol/B4: 5.75286	Sterimol/L: 17.2657

Surface and Volume Properties
Accessible surface: 665.231	Positive charged surface: 422.881	Negative charged surface: 240	Volume: 375.875
Hydrophobic surface: 585.267	Hydrophilic surface: 79.964

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: no related molecules available.