MMsINC Database Search


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MMsINC code: MMs00234758

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NCC1OCCC1)c1ccc(cc1)C(=O)NCc1occc1

InChI:

InChI=1/C17H20N2O5S/c20-17(18-11-14-3-1-9-23-14)13-5-7-16(8-6-13)25(21,22)19-12-15-4-2-10-24-15/h1,3,5-9,15,19H,2,4,10-12H2,(H,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6914 kcal/mol

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -3.58348	SlogP: 1.9333	Reactive groups: 0

Topological Properties
Globularity: 0.0749991	Sterimol/B1: 2.54595	Sterimol/B2: 3.98596	Sterimol/B3: 4.54767
Sterimol/B4: 8.4248	Sterimol/L: 17.4365

Surface and Volume Properties
Accessible surface: 634.991	Positive charged surface: 369.358	Negative charged surface: 265.632	Volume: 325.125
Hydrophobic surface: 479.921	Hydrophilic surface: 155.07

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.