MMsINC Database Search


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MMsINC code: MMs00912820

Type: Neutral
Formula: C₂₂H₂₆N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NCCC(C)C)Cc1ccccc1C

InChI:

InChI=1/C22H26N2O2S/c1-15(2)10-11-23-22(26)17-8-9-20-19(12-17)24(21(25)14-27-20)13-18-7-5-4-6-16(18)3/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8771 kcal/mol

Physical Properties
Molecular Weight: 382.528 g/mol	logS: -6.59859	SlogP: 4.67622	Reactive groups: 0

Topological Properties
Globularity: 0.0735151	Sterimol/B1: 2.07209	Sterimol/B2: 2.97965	Sterimol/B3: 6.57085
Sterimol/B4: 9.28097	Sterimol/L: 17.0849

Surface and Volume Properties
Accessible surface: 666.432	Positive charged surface: 411.206	Negative charged surface: 255.225	Volume: 375.875
Hydrophobic surface: 506.665	Hydrophilic surface: 159.767

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.