MMsINC Database Search


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MMsINC code: MMs00168741

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)Nc1cc2OCCOc2cc1)C

InChI:

InChI=1/C18H20N2O5S/c1-26(22,23)20(12-14-5-3-2-4-6-14)13-18(21)19-15-7-8-16-17(11-15)25-10-9-24-16/h2-8,11H,9-10,12-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3991 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.48851	SlogP: 2.1245	Reactive groups: 0

Topological Properties
Globularity: 0.0565385	Sterimol/B1: 2.47908	Sterimol/B2: 4.0143	Sterimol/B3: 4.21701
Sterimol/B4: 8.40288	Sterimol/L: 18.6025

Surface and Volume Properties
Accessible surface: 617.328	Positive charged surface: 392.276	Negative charged surface: 225.053	Volume: 334.625
Hydrophobic surface: 505.009	Hydrophilic surface: 112.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.