MMsINC Database Search


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MMsINC code: MMs02610506

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(C)c1cc2NC(=O)CN(c2cc1)C(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H22N2O4S/c1-20(2,3)14-7-5-13(6-8-14)19(24)22-12-18(23)21-16-11-15(27(4,25)26)9-10-17(16)22/h5-11H,12H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.63 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -5.76008	SlogP: 2.9865	Reactive groups: 0

Topological Properties
Globularity: 0.0498252	Sterimol/B1: 3.07389	Sterimol/B2: 3.91805	Sterimol/B3: 4.0072
Sterimol/B4: 4.97203	Sterimol/L: 18.6077

Surface and Volume Properties
Accessible surface: 621.123	Positive charged surface: 344.238	Negative charged surface: 276.886	Volume: 351.875
Hydrophobic surface: 402.812	Hydrophilic surface: 218.311

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.