MMsINC Database Search


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MMsINC code: MMs00889577

Type: Neutral
Formula: C₂₁H₂₇N₃O₅S

SMILES:

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

InChI:

InChI=1/C21H27N3O5S/c1-15(2)22-21(25)16-4-9-20(24-10-12-29-13-11-24)19(14-16)23-30(26,27)18-7-5-17(28-3)6-8-18/h4-9,14-15,23H,10-13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.133 kcal/mol

Physical Properties
Molecular Weight: 433.529 g/mol	logS: -4.11654	SlogP: 2.4708	Reactive groups: 0

Topological Properties
Globularity: 0.189099	Sterimol/B1: 4.58935	Sterimol/B2: 4.92394	Sterimol/B3: 5.248
Sterimol/B4: 9.04924	Sterimol/L: 14.9871

Surface and Volume Properties
Accessible surface: 688.164	Positive charged surface: 471.719	Negative charged surface: 216.445	Volume: 398.125
Hydrophobic surface: 511.078	Hydrophilic surface: 177.086

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.