MMsINC Database Search


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MMsINC code: MMs01310085

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NCc2occc2)c(cc1)C

InChI:

InChI=1/C17H20N2O5S/c1-13-4-5-15(25(21,22)19-6-9-23-10-7-19)11-16(13)17(20)18-12-14-3-2-8-24-14/h2-5,8,11H,6-7,9-10,12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9779 kcal/mol

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -3.72944	SlogP: 1.80532	Reactive groups: 0

Topological Properties
Globularity: 0.0754052	Sterimol/B1: 2.23072	Sterimol/B2: 2.81482	Sterimol/B3: 4.62421
Sterimol/B4: 10.2987	Sterimol/L: 14.6064

Surface and Volume Properties
Accessible surface: 607.199	Positive charged surface: 376.171	Negative charged surface: 231.028	Volume: 325.125
Hydrophobic surface: 489.339	Hydrophilic surface: 117.86

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

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.