MMsINC Database Search


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MMsINC code: MMs03117389

Type: Neutral
Formula: C₂₂H₂₅NO₃S

SMILES:

S1CC(N(C(=O)c2ccccc2C)C1c1ccccc1)C(OCCCC)=O

InChI:

InChI=1/C22H25NO3S/c1-3-4-14-26-22(25)19-15-27-21(17-11-6-5-7-12-17)23(19)20(24)18-13-9-8-10-16(18)2/h5-13,19,21H,3-4,14-15H2,1-2H3/t19-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.425 kcal/mol

Physical Properties
Molecular Weight: 383.512 g/mol	logS: -6.14066	SlogP: 4.69022	Reactive groups: 0

Topological Properties
Globularity: 0.119492	Sterimol/B1: 4.28896	Sterimol/B2: 4.44486	Sterimol/B3: 4.89794
Sterimol/B4: 6.19376	Sterimol/L: 17.3193

Surface and Volume Properties
Accessible surface: 630.825	Positive charged surface: 411.666	Negative charged surface: 219.159	Volume: 377
Hydrophobic surface: 533.64	Hydrophilic surface: 97.185

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

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.