MMsINC Database Search


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MMsINC code: MMs01048776

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C22H25N3O2S/c1-3-24(4-2)22(27)15-25-14-20(18-12-8-9-13-19(18)25)28-16-21(26)23-17-10-6-5-7-11-17/h5-14H,3-4,15-16H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1309 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -5.30762	SlogP: 4.5069	Reactive groups: 0

Topological Properties
Globularity: 0.0460855	Sterimol/B1: 2.28054	Sterimol/B2: 2.45309	Sterimol/B3: 5.77946
Sterimol/B4: 10.7539	Sterimol/L: 19.7909

Surface and Volume Properties
Accessible surface: 707.24	Positive charged surface: 427.015	Negative charged surface: 274.514	Volume: 392
Hydrophobic surface: 558.519	Hydrophilic surface: 148.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.