MMsINC Database Search


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MMsINC code: MMs01343003

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)Nc1ccc(OCC)cc1

InChI:

InChI=1/C17H18N2O4S/c1-3-22-13-7-5-12(6-8-13)18-17-19-15-11-14(24(20,21)4-2)9-10-16(15)23-17/h5-11H,3-4H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9547 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -5.08244	SlogP: 3.7637	Reactive groups: 0

Topological Properties
Globularity: 0.0215063	Sterimol/B1: 2.45988	Sterimol/B2: 3.27685	Sterimol/B3: 3.62251
Sterimol/B4: 5.60853	Sterimol/L: 20.7179

Surface and Volume Properties
Accessible surface: 609.969	Positive charged surface: 368.458	Negative charged surface: 241.511	Volume: 313.375
Hydrophobic surface: 431.463	Hydrophilic surface: 178.506

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.