MMsINC Database Search


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MMsINC code: MMs00090108

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CCO)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H20N2O4S/c1-14(21)18-16-7-9-17(10-8-16)24(22,23)19(11-12-20)13-15-5-3-2-4-6-15/h2-10,20H,11-13H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1458 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.07325	SlogP: 2.0946	Reactive groups: 0

Topological Properties
Globularity: 0.0650826	Sterimol/B1: 2.90541	Sterimol/B2: 4.01686	Sterimol/B3: 4.89211
Sterimol/B4: 5.60095	Sterimol/L: 18.2982

Surface and Volume Properties
Accessible surface: 579.875	Positive charged surface: 349.814	Negative charged surface: 230.061	Volume: 323.375
Hydrophobic surface: 437.593	Hydrophilic surface: 142.282

Pharmacophoric Properties
Hydrogen bond donors: 2	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.