MMsINC Database Search


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MMsINC code: MMs00408589

Type: Neutral
Formula: C₁₉H₂₇N₃O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C)c(OCC(=O)N2CCC(CC2)C(=O)N)cc1

InChI:

InChI=1/C19H27N3O6S/c1-14-12-16(29(25,26)22-8-10-27-11-9-22)2-3-17(14)28-13-18(23)21-6-4-15(5-7-21)19(20)24/h2-3,12,15H,4-11,13H2,1H3,(H2,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6153 kcal/mol

Physical Properties
Molecular Weight: 425.506 g/mol	logS: -2.45477	SlogP: 0.11862	Reactive groups: 0

Topological Properties
Globularity: 0.0435992	Sterimol/B1: 2.27003	Sterimol/B2: 3.1612	Sterimol/B3: 4.8886
Sterimol/B4: 8.95831	Sterimol/L: 18.8458

Surface and Volume Properties
Accessible surface: 687.275	Positive charged surface: 487.813	Negative charged surface: 199.462	Volume: 379.375
Hydrophobic surface: 483.831	Hydrophilic surface: 203.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.