MMsINC Database Search


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MMsINC code: MMs01141162

Type: Neutral
Formula: C₂₂H₃₀N₂O₂S

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CN(C(CC)C)C(=O)CCC

InChI:

InChI=1/C22H30N2O2S/c1-4-10-21(25)24(18(3)5-2)17-22(26)23(16-20-13-9-14-27-20)15-19-11-7-6-8-12-19/h6-9,11-14,18H,4-5,10,15-17H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8596 kcal/mol

Physical Properties
Molecular Weight: 386.56 g/mol	logS: -4.64671	SlogP: 5.2369	Reactive groups: 0

Topological Properties
Globularity: 0.202774	Sterimol/B1: 2.19038	Sterimol/B2: 5.75583	Sterimol/B3: 7.62816
Sterimol/B4: 7.66296	Sterimol/L: 15.7749

Surface and Volume Properties
Accessible surface: 662.674	Positive charged surface: 411.276	Negative charged surface: 251.398	Volume: 397.75
Hydrophobic surface: 563.274	Hydrophilic surface: 99.4

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.