MMsINC Database Search


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MMsINC code: MMs01624604

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(Oc1ccc(cc1)C#N)=O

InChI:

InChI=1/C20H20N2O4S/c1-15-5-8-17(20(23)26-18-9-6-16(14-21)7-10-18)13-19(15)27(24,25)22-11-3-2-4-12-22/h5-10,13H,2-4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3043 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.67805	SlogP: 3.2605	Reactive groups: 0

Topological Properties
Globularity: 0.0399234	Sterimol/B1: 2.54052	Sterimol/B2: 2.91198	Sterimol/B3: 4.26926
Sterimol/B4: 7.47363	Sterimol/L: 19.9073

Surface and Volume Properties
Accessible surface: 631.719	Positive charged surface: 360.91	Negative charged surface: 270.808	Volume: 350.25
Hydrophobic surface: 470.458	Hydrophilic surface: 161.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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.