MMsINC Database Search


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MMsINC code: MMs00510544

Type: Neutral
Formula: C₂₀H₁₉NO₄S₂

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(OCC)=O)\C(=O)N(CCC)C1=S

InChI:

InChI=1/C20H19NO4S2/c1-3-11-21-18(22)17(27-20(21)26)12-15-9-10-16(25-15)13-5-7-14(8-6-13)19(23)24-4-2/h5-10,12H,3-4,11H2,1-2H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.006 kcal/mol

Physical Properties
Molecular Weight: 401.507 g/mol	logS: -7.62262	SlogP: 4.7345	Reactive groups: 0

Topological Properties
Globularity: 0.0104531	Sterimol/B1: 2.47905	Sterimol/B2: 3.70191	Sterimol/B3: 3.79219
Sterimol/B4: 7.67715	Sterimol/L: 22.0796

Surface and Volume Properties
Accessible surface: 675.92	Positive charged surface: 370.055	Negative charged surface: 305.865	Volume: 367.875
Hydrophobic surface: 465.065	Hydrophilic surface: 210.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.