MMsINC Database Search


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MMsINC code: MMs01251289

Type: Neutral
Formula: C₂₀H₂₁NO₆S

SMILES:

S1(=O)(=O)C(C(OC)=O)C(NC(C1C(OC)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H21NO6S/c1-26-19(22)17-15(13-9-5-3-6-10-13)21-16(14-11-7-4-8-12-14)18(20(23)27-2)28(17,24)25/h3-12,15-18,21H,1-2H3/t15-,16-,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0944 kcal/mol

Physical Properties
Molecular Weight: 403.455 g/mol	logS: -3.96963	SlogP: 1.7612	Reactive groups: 0

Topological Properties
Globularity: 0.433419	Sterimol/B1: 2.14818	Sterimol/B2: 5.14552	Sterimol/B3: 7.92752
Sterimol/B4: 7.93158	Sterimol/L: 12.7104

Surface and Volume Properties
Accessible surface: 596.218	Positive charged surface: 388.507	Negative charged surface: 207.711	Volume: 355.25
Hydrophobic surface: 503.749	Hydrophilic surface: 92.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.