MMsINC Database Search


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MMsINC code: MMs01662320

Type: Neutral
Formula: C₁₆H₁₉NO₅S₂

SMILES:

S(C)c1ccc(cc1)\C=C\C(OCC(=O)NC1CCS(=O)(=O)C1)=O

InChI:

InChI=1/C16H19NO5S2/c1-23-14-5-2-12(3-6-14)4-7-16(19)22-10-15(18)17-13-8-9-24(20,21)11-13/h2-7,13H,8-11H2,1H3,(H,17,18)/b7-4+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2856 kcal/mol

Physical Properties
Molecular Weight: 369.462 g/mol	logS: -3.92818	SlogP: 1.2682	Reactive groups: 0

Topological Properties
Globularity: 0.0170433	Sterimol/B1: 2.27512	Sterimol/B2: 3.19225	Sterimol/B3: 3.88764
Sterimol/B4: 6.97701	Sterimol/L: 20.7168

Surface and Volume Properties
Accessible surface: 635.838	Positive charged surface: 331.234	Negative charged surface: 304.604	Volume: 324.25
Hydrophobic surface: 427.186	Hydrophilic surface: 208.652

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

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.