MMsINC Database Search


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MMsINC code: MMs01705021

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

s1c(nc(C)c1C(OCC(=O)NCc1ccc(OC)cc1)=O)-c1ccccc1

InChI:

InChI=1/C21H20N2O4S/c1-14-19(28-20(23-14)16-6-4-3-5-7-16)21(25)27-13-18(24)22-12-15-8-10-17(26-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1413 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -5.77906	SlogP: 3.86672	Reactive groups: 0

Topological Properties
Globularity: 0.0192478	Sterimol/B1: 1.969	Sterimol/B2: 3.38907	Sterimol/B3: 3.93345
Sterimol/B4: 8.82691	Sterimol/L: 23.7564

Surface and Volume Properties
Accessible surface: 709.967	Positive charged surface: 440.869	Negative charged surface: 269.099	Volume: 367.25
Hydrophobic surface: 595.74	Hydrophilic surface: 114.227

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.