MMsINC Database Search


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MMsINC code: MMs00672705

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

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

InChI:

InChI=1/C22H24N2O3S/c1-25-17-6-8-18(9-7-17)27-15-12-24-16-20(19-4-2-3-5-21(19)24)22(28)23-10-13-26-14-11-23/h2-9,16H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.134 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -5.26741	SlogP: 4.003	Reactive groups: 0

Topological Properties
Globularity: 0.116893	Sterimol/B1: 2.48072	Sterimol/B2: 3.34611	Sterimol/B3: 5.70089
Sterimol/B4: 8.25885	Sterimol/L: 17.1736

Surface and Volume Properties
Accessible surface: 682.052	Positive charged surface: 460.389	Negative charged surface: 219.447	Volume: 383.625
Hydrophobic surface: 587.277	Hydrophilic surface: 94.775

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.