MMsINC Database Search


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MMsINC code: MMs01329339

Type: Neutral
Formula: C₁₇H₂₀N₂O₆S

SMILES:

S1(=O)(=O)N(CC(=O)N2CC(CCC2)C(OCC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C17H20N2O6S/c1-2-25-17(22)12-6-5-9-18(10-12)15(20)11-19-16(21)13-7-3-4-8-14(13)26(19,23)24/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9722 kcal/mol

Physical Properties
Molecular Weight: 380.421 g/mol	logS: -2.93729	SlogP: 0.6328	Reactive groups: 0

Topological Properties
Globularity: 0.0678342	Sterimol/B1: 2.01585	Sterimol/B2: 4.00557	Sterimol/B3: 4.28014
Sterimol/B4: 9.19795	Sterimol/L: 17.0023

Surface and Volume Properties
Accessible surface: 619.174	Positive charged surface: 378.279	Negative charged surface: 240.895	Volume: 329.875
Hydrophobic surface: 438.788	Hydrophilic surface: 180.386

Pharmacophoric Properties
Hydrogen bond donors: 0	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.