MMsINC Database Search


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MMsINC code: MMs01955901

Type: Neutral
Formula: C₂₁H₂₅NO₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(Oc1ccccc1C(OC(C)C)=O)=O

InChI:

InChI=1/C21H25NO6S/c1-5-22(6-2)29(25,26)17-13-11-16(12-14-17)20(23)28-19-10-8-7-9-18(19)21(24)27-15(3)4/h7-15H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6608 kcal/mol

Physical Properties
Molecular Weight: 419.498 g/mol	logS: -5.10307	SlogP: 3.5015	Reactive groups: 0

Topological Properties
Globularity: 0.061694	Sterimol/B1: 2.41912	Sterimol/B2: 4.95352	Sterimol/B3: 5.23233
Sterimol/B4: 7.19107	Sterimol/L: 18.3774

Surface and Volume Properties
Accessible surface: 701.152	Positive charged surface: 422.383	Negative charged surface: 278.769	Volume: 391.75
Hydrophobic surface: 524.805	Hydrophilic surface: 176.347

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.