MMsINC Database Search


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MMsINC code: MMs02244315

Type: Neutral
Formula: C₂₁H₂₃NO₅S

SMILES:

S(C)C1=CC=C2C(=CC1=O)C(NC=O)CCc1c2c(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H23NO5S/c1-25-17-9-12-5-7-15(22-11-23)14-10-16(24)18(28-4)8-6-13(14)19(12)21(27-3)20(17)26-2/h6,8-11,15H,5,7H2,1-4H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.489 kcal/mol

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -5.03833	SlogP: 2.91257	Reactive groups: 1

Topological Properties
Globularity: 0.230996	Sterimol/B1: 2.50181	Sterimol/B2: 5.09567	Sterimol/B3: 5.38982
Sterimol/B4: 6.53083	Sterimol/L: 15.8657

Surface and Volume Properties
Accessible surface: 618.421	Positive charged surface: 441.068	Negative charged surface: 177.353	Volume: 367.5
Hydrophobic surface: 455.709	Hydrophilic surface: 162.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.