MMsINC Database Search


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MMsINC code: MMs00406230

Type: Neutral
Formula: C₁₈H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)CC)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C18H24N2O5S/c1-4-20(13-18(21)19-12-15-7-6-10-25-15)26(22,23)16-8-9-17(24-5-2)14(3)11-16/h6-11H,4-5,12-13H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1936 kcal/mol

Physical Properties
Molecular Weight: 380.465 g/mol	logS: -3.85575	SlogP: 2.58012	Reactive groups: 0

Topological Properties
Globularity: 0.0525343	Sterimol/B1: 2.14411	Sterimol/B2: 2.45126	Sterimol/B3: 5.85889
Sterimol/B4: 8.21859	Sterimol/L: 18.9079

Surface and Volume Properties
Accessible surface: 664.3	Positive charged surface: 400.762	Negative charged surface: 263.538	Volume: 355.625
Hydrophobic surface: 505.341	Hydrophilic surface: 158.959

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.