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CHEMBRIDGE-ZINC00702706

MMsINC code: MMs00640985

Type: Tautomer
Formula: C₂₂H₂₃NO₅S

SMILES:

s1cccc1C1N(CC2OCCC2)C(=O)C(=O)C1C(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C22H23NO5S/c1-2-27-15-9-7-14(8-10-15)20(24)18-19(17-6-4-12-29-17)23(22(26)21(18)25)13-16-5-3-11-28-16/h4,6-10,12,16,18-19H,2-3,5,11,13H2,1H3/t16-,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5641 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.494 g/mol	logS: -4.64022	SlogP: 3.3728	Reactive groups: 0

Topological Properties
Globularity: 0.113283	Sterimol/B1: 2.56572	Sterimol/B2: 4.54892	Sterimol/B3: 5.70686
Sterimol/B4: 6.77931	Sterimol/L: 18.3708

Surface and Volume Properties
Accessible surface: 655.79	Positive charged surface: 418.243	Negative charged surface: 237.547	Volume: 382.5
Hydrophobic surface: 525.028	Hydrophilic surface: 130.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs00640983
CHEMBRIDGE-ZINC00702706