MMsINC Database Search


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MMsINC code: MMs00889573

Type: Neutral
Formula: C₂₁H₂₅N₃O₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1N1CCOCC1)C(=O)NCC=C)c1ccc(OC)cc1

InChI:

InChI=1/C21H25N3O5S/c1-3-10-22-21(25)16-4-9-20(24-11-13-29-14-12-24)19(15-16)23-30(26,27)18-7-5-17(28-2)6-8-18/h3-9,15,23H,1,10-14H2,2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.543 kcal/mol

Physical Properties
Molecular Weight: 431.513 g/mol	logS: -3.95835	SlogP: 2.2484	Reactive groups: 0

Topological Properties
Globularity: 0.195554	Sterimol/B1: 2.23663	Sterimol/B2: 2.27361	Sterimol/B3: 7.2322
Sterimol/B4: 11.5476	Sterimol/L: 15.6076

Surface and Volume Properties
Accessible surface: 689.847	Positive charged surface: 460.431	Negative charged surface: 229.416	Volume: 394.5
Hydrophobic surface: 482.855	Hydrophilic surface: 206.992

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.