MMsINC Database Search


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MMsINC code: MMs01152238

Type: Neutral
Formula: C₂₂H₃₀N₂O₂S

SMILES:

s1c(ccc1C)CN(Cc1ccccc1)C(=O)CN(C(=O)C)CC(CC)C

InChI:

InChI=1/C22H30N2O2S/c1-5-17(2)13-23(19(4)25)16-22(26)24(14-20-9-7-6-8-10-20)15-21-12-11-18(3)27-21/h6-12,17H,5,13-16H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2345 kcal/mol

Physical Properties
Molecular Weight: 386.56 g/mol	logS: -4.63289	SlogP: 5.01272	Reactive groups: 0

Topological Properties
Globularity: 0.0622886	Sterimol/B1: 3.02857	Sterimol/B2: 3.76325	Sterimol/B3: 5.24082
Sterimol/B4: 8.01324	Sterimol/L: 17.0702

Surface and Volume Properties
Accessible surface: 668.294	Positive charged surface: 403.632	Negative charged surface: 264.662	Volume: 399.25
Hydrophobic surface: 573.699	Hydrophilic surface: 94.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.