MMsINC Database Search


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MMsINC code: MMs01646294

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

s1cccc1CNC(=O)CN(C(=O)COc1ccccc1-c1ccccc1)CC

InChI:

InChI=1/C23H24N2O3S/c1-2-25(16-22(26)24-15-19-11-8-14-29-19)23(27)17-28-21-13-7-6-12-20(21)18-9-4-3-5-10-18/h3-14H,2,15-17H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4672 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -6.00257	SlogP: 4.2252	Reactive groups: 0

Topological Properties
Globularity: 0.054355	Sterimol/B1: 2.53821	Sterimol/B2: 2.64886	Sterimol/B3: 4.84481
Sterimol/B4: 10.5887	Sterimol/L: 19.7147

Surface and Volume Properties
Accessible surface: 729.951	Positive charged surface: 412.539	Negative charged surface: 311.914	Volume: 397.625
Hydrophobic surface: 632.018	Hydrophilic surface: 97.933

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.