MMsINC Database Search


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MMsINC code: MMs01496265

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)COc1ccccc1C#N

InChI:

InChI=1/C20H20N2O4S/c21-14-17-6-2-3-7-20(17)26-15-19(23)16-8-10-18(11-9-16)27(24,25)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8905 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.55315	SlogP: 2.99458	Reactive groups: 0

Topological Properties
Globularity: 0.0383513	Sterimol/B1: 2.92292	Sterimol/B2: 3.51768	Sterimol/B3: 4.55344
Sterimol/B4: 6.5862	Sterimol/L: 19.3202

Surface and Volume Properties
Accessible surface: 644.406	Positive charged surface: 369.724	Negative charged surface: 274.683	Volume: 352.25
Hydrophobic surface: 477.952	Hydrophilic surface: 166.454

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.