MMsINC Database Search


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MMsINC code: MMs00983110

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CCN(CC1)C(OCC)=O)cccc3C

InChI:

InChI=1/C20H22N2O4S/c1-3-25-20(24)22-9-7-21(8-10-22)19(23)16-11-14-12-26-15-6-4-5-13(2)17(15)18(14)27-16/h4-6,11H,3,7-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.251 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.89302	SlogP: 3.79662	Reactive groups: 0

Topological Properties
Globularity: 0.0541179	Sterimol/B1: 3.23063	Sterimol/B2: 3.98775	Sterimol/B3: 4.21857
Sterimol/B4: 5.54752	Sterimol/L: 19.6501

Surface and Volume Properties
Accessible surface: 639.386	Positive charged surface: 440.072	Negative charged surface: 199.314	Volume: 355
Hydrophobic surface: 523.317	Hydrophilic surface: 116.069

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.