MMsINC Database Search


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MMsINC code: MMs01612692

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2ccc(cc2)-c2ccccc2)CC1

InChI:

InChI=1/C18H19NO4S/c20-18(19-16-10-11-24(21,22)13-16)12-23-17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-9,16H,10-13H2,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3033 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -4.49599	SlogP: 2.0357	Reactive groups: 0

Topological Properties
Globularity: 0.0179306	Sterimol/B1: 3.49829	Sterimol/B2: 3.52977	Sterimol/B3: 3.64462
Sterimol/B4: 4.96236	Sterimol/L: 20.2275

Surface and Volume Properties
Accessible surface: 608.343	Positive charged surface: 317.643	Negative charged surface: 279.628	Volume: 314.75
Hydrophobic surface: 478.626	Hydrophilic surface: 129.717

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.