MMsINC Database Search


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MMsINC code: MMs01508673

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C21H27N3O4S/c1-3-24(4-2)29(26,27)18-9-7-8-17(16-18)21(25)22-19-10-5-6-11-20(19)23-12-14-28-15-13-23/h5-11,16H,3-4,12-15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.054 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -4.14174	SlogP: 2.806	Reactive groups: 0

Topological Properties
Globularity: 0.048296	Sterimol/B1: 2.6193	Sterimol/B2: 4.24383	Sterimol/B3: 5.20839
Sterimol/B4: 6.82332	Sterimol/L: 17.434

Surface and Volume Properties
Accessible surface: 677.786	Positive charged surface: 441.946	Negative charged surface: 235.841	Volume: 392
Hydrophobic surface: 531.526	Hydrophilic surface: 146.26

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.