MMsINC Database Search


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MMsINC code: MMs03135429

Type: Neutral
Formula: C₂₀H₂₁NO₆S

SMILES:

S1(=O)(=O)C(C(NC(C(OC)=O)C1c1ccccc1)C(OC)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=336.61 kcal/mol

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

Topological Properties
Globularity: 0.253562	Sterimol/B1: 3.1377	Sterimol/B2: 3.83974	Sterimol/B3: 5.96211
Sterimol/B4: 6.75063	Sterimol/L: 15.0171

Surface and Volume Properties
Accessible surface: 555.996	Positive charged surface: 364.467	Negative charged surface: 191.529	Volume: 343.875
Hydrophobic surface: 476.969	Hydrophilic surface: 79.027

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.