MMsINC Database Search


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MMsINC code: MMs01223017

Type: Neutral
Formula: C₁₆H₁₅NO₅S

SMILES:

S1(=O)(=O)N(CC(O)COc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H15NO5S/c18-12(11-22-13-6-2-1-3-7-13)10-17-16(19)14-8-4-5-9-15(14)23(17,20)21/h1-9,12,18H,10-11H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7684 kcal/mol

Physical Properties
Molecular Weight: 333.364 g/mol	logS: -3.46865	SlogP: 1.271	Reactive groups: 0

Topological Properties
Globularity: 0.0521065	Sterimol/B1: 3.28173	Sterimol/B2: 3.60052	Sterimol/B3: 3.63473
Sterimol/B4: 4.80459	Sterimol/L: 18.4083

Surface and Volume Properties
Accessible surface: 560.006	Positive charged surface: 289.772	Negative charged surface: 270.234	Volume: 287.75
Hydrophobic surface: 426.242	Hydrophilic surface: 133.764

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.