MMsINC Database Search


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MMsINC code: MMs01509535

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(Oc1ccc(cc1)C#N)=O

InChI:

InChI=1/C20H20N2O4S/c21-15-16-8-10-18(11-9-16)26-20(23)17-6-5-7-19(14-17)27(24,25)22-12-3-1-2-4-13-22/h5-11,14H,1-4,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.583 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.71935	SlogP: 3.34218	Reactive groups: 0

Topological Properties
Globularity: 0.05559	Sterimol/B1: 2.48886	Sterimol/B2: 3.56135	Sterimol/B3: 4.29375
Sterimol/B4: 8.19445	Sterimol/L: 19.277

Surface and Volume Properties
Accessible surface: 631.966	Positive charged surface: 358.597	Negative charged surface: 273.369	Volume: 352
Hydrophobic surface: 475.457	Hydrophilic surface: 156.509

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.