MMsINC Database Search


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MMsINC code: MMs01722973

Type: Neutral
Formula: C₂₂H₂₇NO₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)\C=C\c1cc(OCC)c(OC)cc1

InChI:

InChI=1/C22H27NO5S/c1-5-23(6-2)29(25,26)19-12-10-18(11-13-19)20(24)14-8-17-9-15-21(27-4)22(16-17)28-7-3/h8-16H,5-7H2,1-4H3/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1184 kcal/mol

Physical Properties
Molecular Weight: 417.526 g/mol	logS: -4.95946	SlogP: 4.0205	Reactive groups: 1

Topological Properties
Globularity: 0.0282479	Sterimol/B1: 2.29886	Sterimol/B2: 4.04421	Sterimol/B3: 5.47515
Sterimol/B4: 6.63491	Sterimol/L: 21.3056

Surface and Volume Properties
Accessible surface: 717.87	Positive charged surface: 451.149	Negative charged surface: 266.721	Volume: 399.875
Hydrophobic surface: 552.248	Hydrophilic surface: 165.622

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.