MMsINC Database Search


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MMsINC code: MMs00882266

Type: Neutral
Formula: C₂₂H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NCC1CCC(CC1)C(=O)N(Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C22H28N2O3S/c1-24(17-19-8-4-2-5-9-19)22(25)20-14-12-18(13-15-20)16-23-28(26,27)21-10-6-3-7-11-21/h2-11,18,20,23H,12-17H2,1H3/t18-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2834 kcal/mol

Physical Properties
Molecular Weight: 400.543 g/mol	logS: -3.84607	SlogP: 3.6963	Reactive groups: 0

Topological Properties
Globularity: 0.0770547	Sterimol/B1: 2.44713	Sterimol/B2: 3.8072	Sterimol/B3: 5.22215
Sterimol/B4: 7.03734	Sterimol/L: 19.6613

Surface and Volume Properties
Accessible surface: 672.775	Positive charged surface: 415.828	Negative charged surface: 256.947	Volume: 387.75
Hydrophobic surface: 580.063	Hydrophilic surface: 92.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.