MMsINC Database Search


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MMsINC code: MMs00677845

Type: Neutral
Formula: C₂₁H₁₇NO₅S

SMILES:

S1\C(=C\c2ccc(cc2)C(OC)=O)\C(=O)N(CC(=O)c2ccc(cc2)C)C1=O

InChI:

InChI=1/C21H17NO5S/c1-13-3-7-15(8-4-13)17(23)12-22-19(24)18(28-21(22)26)11-14-5-9-16(10-6-14)20(25)27-2/h3-11H,12H2,1-2H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3104 kcal/mol

Physical Properties
Molecular Weight: 395.435 g/mol	logS: -5.93957	SlogP: 3.70082	Reactive groups: 0

Topological Properties
Globularity: 0.0246109	Sterimol/B1: 3.3919	Sterimol/B2: 3.54634	Sterimol/B3: 4.46852
Sterimol/B4: 4.53828	Sterimol/L: 22.3951

Surface and Volume Properties
Accessible surface: 657.585	Positive charged surface: 360.385	Negative charged surface: 297.2	Volume: 355.875
Hydrophobic surface: 482.697	Hydrophilic surface: 174.888

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.