MMsINC Database Search


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MMsINC code: MMs01449046

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(OCCOc1ccccc1)=O

InChI:

InChI=1/C20H23NO6S/c1-16-7-8-17(15-19(16)28(23,24)21-9-11-25-12-10-21)20(22)27-14-13-26-18-5-3-2-4-6-18/h2-8,15H,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.585 kcal/mol

Physical Properties
Molecular Weight: 405.471 g/mol	logS: -3.97684	SlogP: 2.25172	Reactive groups: 0

Topological Properties
Globularity: 0.0340987	Sterimol/B1: 2.48131	Sterimol/B2: 3.53339	Sterimol/B3: 3.99743
Sterimol/B4: 6.98696	Sterimol/L: 20.3398

Surface and Volume Properties
Accessible surface: 670.304	Positive charged surface: 429.146	Negative charged surface: 241.158	Volume: 365.25
Hydrophobic surface: 563.308	Hydrophilic surface: 106.996

Pharmacophoric Properties
Hydrogen bond donors: 0	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.