MMsINC Database Search


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MMsINC code: MMs03178699

Type: Neutral
Formula: C₁₉H₂₉N₃O₆S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCN(CC1)C(OCC)=O)CC)c1cc(ccc1OC)C

InChI:

InChI=1/C19H29N3O6S/c1-5-22(29(25,26)17-13-15(3)7-8-16(17)27-4)14-18(23)20-9-11-21(12-10-20)19(24)28-6-2/h7-8,13H,5-6,9-12,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4142 kcal/mol

Physical Properties
Molecular Weight: 427.522 g/mol	logS: -2.83598	SlogP: 1.31492	Reactive groups: 0

Topological Properties
Globularity: 0.0777257	Sterimol/B1: 2.33816	Sterimol/B2: 2.6815	Sterimol/B3: 5.86531
Sterimol/B4: 8.70908	Sterimol/L: 18.5602

Surface and Volume Properties
Accessible surface: 700.011	Positive charged surface: 498.386	Negative charged surface: 201.625	Volume: 393.375
Hydrophobic surface: 550.799	Hydrophilic surface: 149.212

Pharmacophoric Properties
Hydrogen bond donors: 0	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.