MMsINC Database Search


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MMsINC code: MMs01451754

Type: Neutral
Formula: C₂₁H₂₃NO₅S

SMILES:

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

InChI:

InChI=1/C21H23NO5S/c1-15-6-11-19(28(25,26)22-12-4-3-5-13-22)14-20(15)21(24)27-18-9-7-17(8-10-18)16(2)23/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)=86.2503 kcal/mol

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -4.95284	SlogP: 3.59142	Reactive groups: 0

Topological Properties
Globularity: 0.0541832	Sterimol/B1: 2.14075	Sterimol/B2: 2.21224	Sterimol/B3: 5.38647
Sterimol/B4: 9.32656	Sterimol/L: 18.8174

Surface and Volume Properties
Accessible surface: 661.419	Positive charged surface: 402.755	Negative charged surface: 258.664	Volume: 370.625
Hydrophobic surface: 548.448	Hydrophilic surface: 112.971

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.