MMsINC Database Search


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MMsINC code: MMs02522788

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CCO)CCO)c1ccc(cc1)C(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4645 kcal/mol

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -2.86335	SlogP: 0.9142	Reactive groups: 0

Topological Properties
Globularity: 0.0644969	Sterimol/B1: 4.02177	Sterimol/B2: 4.12523	Sterimol/B3: 4.36043
Sterimol/B4: 4.63009	Sterimol/L: 18.9333

Surface and Volume Properties
Accessible surface: 593.484	Positive charged surface: 372.093	Negative charged surface: 221.391	Volume: 326.75
Hydrophobic surface: 420.168	Hydrophilic surface: 173.316

Pharmacophoric Properties
Hydrogen bond donors: 3	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.