MMsINC Database Search


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MMsINC code: MMs00277903

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S=C(N1CCOCC1)c1c2c(n(c1)CCOc1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H24N2O2S/c1-17-6-8-18(9-7-17)26-15-12-24-16-20(19-4-2-3-5-21(19)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)=107.218 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.69095	SlogP: 4.30282	Reactive groups: 0

Topological Properties
Globularity: 0.105437	Sterimol/B1: 2.86623	Sterimol/B2: 3.15117	Sterimol/B3: 5.62832
Sterimol/B4: 7.95349	Sterimol/L: 17.5128

Surface and Volume Properties
Accessible surface: 670.808	Positive charged surface: 425.294	Negative charged surface: 243.194	Volume: 374.75
Hydrophobic surface: 585.313	Hydrophilic surface: 85.495

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.