MMsINC Database Search


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MMsINC code: MMs02056244

Type: Neutral
Formula: C₁₃H₁₇NO₅S

SMILES:

S1(=O)(=O)CC(NC(=O)c2cc(OC)cc(OC)c2)CC1

InChI:

InChI=1/C13H17NO5S/c1-18-11-5-9(6-12(7-11)19-2)13(15)14-10-3-4-20(16,17)8-10/h5-7,10H,3-4,8H2,1-2H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6013 kcal/mol

Physical Properties
Molecular Weight: 299.347 g/mol	logS: -2.09355	SlogP: 0.6207	Reactive groups: 0

Topological Properties
Globularity: 0.040095	Sterimol/B1: 2.35938	Sterimol/B2: 3.31539	Sterimol/B3: 3.83066
Sterimol/B4: 7.00663	Sterimol/L: 15.2886

Surface and Volume Properties
Accessible surface: 522.273	Positive charged surface: 345.079	Negative charged surface: 177.194	Volume: 262.875
Hydrophobic surface: 388.982	Hydrophilic surface: 133.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.