MMsINC Database Search


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MMsINC code: MMs03183459

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2cccc(C)c2C)CC1

InChI:

InChI=1/C14H19NO4S/c1-10-4-3-5-13(11(10)2)19-8-14(16)15-12-6-7-20(17,18)9-12/h3-5,12H,6-9H2,1-2H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3406 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.704	SlogP: 0.98554	Reactive groups: 0

Topological Properties
Globularity: 0.0335853	Sterimol/B1: 3.2409	Sterimol/B2: 3.29975	Sterimol/B3: 3.75122
Sterimol/B4: 5.64107	Sterimol/L: 16.7682

Surface and Volume Properties
Accessible surface: 539.241	Positive charged surface: 319.65	Negative charged surface: 219.591	Volume: 272
Hydrophobic surface: 416.997	Hydrophilic surface: 122.244

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.