MMsINC Database Search


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MMsINC code: MMs01509549

Type: Neutral
Formula: C₁₉H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1OC)C(Oc1ccc(cc1)C#N)=O

InChI:

InChI=1/C19H18N2O5S/c1-25-17-9-6-15(12-18(17)27(23,24)21-10-2-3-11-21)19(22)26-16-7-4-14(13-20)5-8-16/h4-9,12H,2-3,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7053 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -4.36619	SlogP: 2.57058	Reactive groups: 0

Topological Properties
Globularity: 0.0712986	Sterimol/B1: 2.32424	Sterimol/B2: 3.21036	Sterimol/B3: 4.95716
Sterimol/B4: 7.87218	Sterimol/L: 19.1558

Surface and Volume Properties
Accessible surface: 631.273	Positive charged surface: 383.81	Negative charged surface: 247.464	Volume: 343.875
Hydrophobic surface: 464.782	Hydrophilic surface: 166.491

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.