MMsINC Database Search


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MMsINC code: MMs00861030

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)NCc1occc1

InChI:

InChI=1/C17H20N2O5S/c1-13-4-5-14(17(20)18-12-15-3-2-8-24-15)11-16(13)25(21,22)19-6-9-23-10-7-19/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)=75.2062 kcal/mol

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -3.41599	SlogP: 1.80532	Reactive groups: 0

Topological Properties
Globularity: 0.0498642	Sterimol/B1: 2.52522	Sterimol/B2: 3.91538	Sterimol/B3: 4.10598
Sterimol/B4: 6.75608	Sterimol/L: 18.2798

Surface and Volume Properties
Accessible surface: 595.583	Positive charged surface: 354.973	Negative charged surface: 240.61	Volume: 324
Hydrophobic surface: 468.42	Hydrophilic surface: 127.163

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.