MMsINC Database Search


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MMsINC code: MMs00311068

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S

SMILES:

S1C(Nc2ccc(OCC)cc2)C(=O)N(Cc2cc(ccc2)C(OC)=O)C1=O

InChI:

InChI=1/C20H20N2O5S/c1-3-27-16-9-7-15(8-10-16)21-17-18(23)22(20(25)28-17)12-13-5-4-6-14(11-13)19(24)26-2/h4-11,17,21H,3,12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3375 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -5.23986	SlogP: 3.7719	Reactive groups: 0

Topological Properties
Globularity: 0.0421318	Sterimol/B1: 3.38283	Sterimol/B2: 4.47808	Sterimol/B3: 4.81281
Sterimol/B4: 4.94315	Sterimol/L: 21.7964

Surface and Volume Properties
Accessible surface: 674.269	Positive charged surface: 425.291	Negative charged surface: 248.979	Volume: 365.25
Hydrophobic surface: 481.57	Hydrophilic surface: 192.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.