MMsINC Database Search


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MMsINC code: MMs01630749

Type: Neutral
Formula: C₂₁H₂₃NO₆S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(Oc2ccc(cc2)C(OC)=O)=O)c(cc1)C

InChI:

InChI=1/C21H23NO6S/c1-15-6-11-18(29(25,26)22-12-4-3-5-13-22)14-19(15)21(24)28-17-9-7-16(8-10-17)20(23)27-2/h6-11,14H,3-5,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1522 kcal/mol

Physical Properties
Molecular Weight: 417.482 g/mol	logS: -5.0223	SlogP: 3.17542	Reactive groups: 0

Topological Properties
Globularity: 0.0464372	Sterimol/B1: 2.12403	Sterimol/B2: 2.21283	Sterimol/B3: 5.37705
Sterimol/B4: 9.49154	Sterimol/L: 19.7036

Surface and Volume Properties
Accessible surface: 685.167	Positive charged surface: 446.527	Negative charged surface: 238.64	Volume: 380
Hydrophobic surface: 573.489	Hydrophilic surface: 111.678

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.