MMsINC Database Search


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MMsINC code: MMs03145624

Type: Neutral
Formula: C₂₀H₁₉NO₆S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(OC)=O)\C(=O)N(CCCOC)C1=O

InChI:

InChI=1/C20H19NO6S/c1-25-11-3-10-21-18(22)17(28-20(21)24)12-15-8-9-16(27-15)13-4-6-14(7-5-13)19(23)26-2/h4-9,12H,3,10-11H2,1-2H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8767 kcal/mol

Physical Properties
Molecular Weight: 401.439 g/mol	logS: -5.85756	SlogP: 3.806	Reactive groups: 0

Topological Properties
Globularity: 0.0447169	Sterimol/B1: 1.969	Sterimol/B2: 2.44774	Sterimol/B3: 4.58265
Sterimol/B4: 11.7011	Sterimol/L: 17.2048

Surface and Volume Properties
Accessible surface: 674.913	Positive charged surface: 435.249	Negative charged surface: 239.664	Volume: 359.875
Hydrophobic surface: 522.541	Hydrophilic surface: 152.372

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.