MMsINC Database Search


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MMsINC code: MMs01500523

Type: Neutral
Formula: C₂₁H₂₅NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(OCCOc1cc(ccc1)CC)=O

InChI:

InChI=1/C21H25NO6S/c1-2-17-5-3-7-19(15-17)27-13-14-28-21(23)18-6-4-8-20(16-18)29(24,25)22-9-11-26-12-10-22/h3-8,15-16H,2,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9314 kcal/mol

Physical Properties
Molecular Weight: 419.498 g/mol	logS: -4.80551	SlogP: 2.50567	Reactive groups: 0

Topological Properties
Globularity: 0.0308702	Sterimol/B1: 2.30253	Sterimol/B2: 3.7138	Sterimol/B3: 4.13578
Sterimol/B4: 7.64019	Sterimol/L: 20.4017

Surface and Volume Properties
Accessible surface: 724.778	Positive charged surface: 476.829	Negative charged surface: 247.949	Volume: 386.375
Hydrophobic surface: 591.874	Hydrophilic surface: 132.904

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.