MMsINC Database Search


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MMsINC code: MMs00107379

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1)C

InChI:

InChI=1/C17H18N2O4S/c1-13(20)14-7-6-8-15(11-14)18-17(21)12-19(24(2,22)23)16-9-4-3-5-10-16/h3-11H,12H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.51 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.60714	SlogP: 2.2939	Reactive groups: 0

Topological Properties
Globularity: 0.155938	Sterimol/B1: 3.40515	Sterimol/B2: 3.60448	Sterimol/B3: 6.18516
Sterimol/B4: 6.52321	Sterimol/L: 14.5698

Surface and Volume Properties
Accessible surface: 566.081	Positive charged surface: 299.986	Negative charged surface: 266.095	Volume: 314.625
Hydrophobic surface: 431.075	Hydrophilic surface: 135.006

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.