MMsINC Database Search


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MMsINC code: MMs01575584

Type: Neutral
Formula: C₂₀H₁₉NO₇S

SMILES:

S(CC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C20H19NO7S/c1-25-19(23)12-7-13(20(24)26-2)9-14(8-12)21-18(22)11-29-15-3-4-16-17(10-15)28-6-5-27-16/h3-4,7-10H,5-6,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.511 kcal/mol

Physical Properties
Molecular Weight: 417.438 g/mol	logS: -5.41577	SlogP: 2.7618	Reactive groups: 0

Topological Properties
Globularity: 0.0136573	Sterimol/B1: 2.00261	Sterimol/B2: 2.64363	Sterimol/B3: 3.37792
Sterimol/B4: 9.4813	Sterimol/L: 21.8609

Surface and Volume Properties
Accessible surface: 694.307	Positive charged surface: 486.632	Negative charged surface: 207.675	Volume: 366.25
Hydrophobic surface: 516.216	Hydrophilic surface: 178.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.