MMsINC Database Search


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MMsINC code: MMs01384554

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)N1CCCC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H25N3O4S/c1-17(25)22-19-9-11-20(12-10-19)29(27,28)24(15-18-7-3-2-4-8-18)16-21(26)23-13-5-6-14-23/h2-4,7-12H,5-6,13-16H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9425 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -3.89475	SlogP: 2.7247	Reactive groups: 0

Topological Properties
Globularity: 0.0683884	Sterimol/B1: 3.31974	Sterimol/B2: 4.59016	Sterimol/B3: 4.60886
Sterimol/B4: 8.48352	Sterimol/L: 18.1354

Surface and Volume Properties
Accessible surface: 676.234	Positive charged surface: 427.008	Negative charged surface: 249.226	Volume: 390.5
Hydrophobic surface: 558.639	Hydrophilic surface: 117.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.