MMsINC Database Search


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MMsINC code: MMs01524196

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4551 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.33485	SlogP: 3.3161	Reactive groups: 0

Topological Properties
Globularity: 0.0310443	Sterimol/B1: 2.56635	Sterimol/B2: 3.07782	Sterimol/B3: 4.47121
Sterimol/B4: 8.88739	Sterimol/L: 17.4365

Surface and Volume Properties
Accessible surface: 644.882	Positive charged surface: 380.698	Negative charged surface: 264.184	Volume: 355.5
Hydrophobic surface: 512.725	Hydrophilic surface: 132.157

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.