MMsINC Database Search


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MMsINC code: MMs01256305

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(CC(=O)N1CCOCC1)c1nc2c(ccc(OC)c2)c(c1)-c1ccccc1

InChI:

InChI=1/C22H22N2O3S/c1-26-17-7-8-18-19(16-5-3-2-4-6-16)14-21(23-20(18)13-17)28-15-22(25)24-9-11-27-12-10-24/h2-8,13-14H,9-12,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.907 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.1409	SlogP: 3.8613	Reactive groups: 0

Topological Properties
Globularity: 0.0274251	Sterimol/B1: 2.54628	Sterimol/B2: 2.98158	Sterimol/B3: 3.2204
Sterimol/B4: 10.8252	Sterimol/L: 18.6097

Surface and Volume Properties
Accessible surface: 673.298	Positive charged surface: 454.284	Negative charged surface: 210.104	Volume: 375.125
Hydrophobic surface: 564.973	Hydrophilic surface: 108.325

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.