MMsINC Database Search


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MMsINC code: MMs00881013

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

S1c2c(N(CC(=O)Nc3sc4c(CCCC4)c3C(OCC)=O)C1=O)cccc2

InChI:

InChI=1/C20H20N2O4S2/c1-2-26-19(24)17-12-7-3-5-9-14(12)27-18(17)21-16(23)11-22-13-8-4-6-10-15(13)28-20(22)25/h4,6,8,10H,2-3,5,7,9,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.886 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -5.87066	SlogP: 4.47434	Reactive groups: 0

Topological Properties
Globularity: 0.111203	Sterimol/B1: 2.49162	Sterimol/B2: 3.55514	Sterimol/B3: 6.27974
Sterimol/B4: 10.3444	Sterimol/L: 16.7048

Surface and Volume Properties
Accessible surface: 672.909	Positive charged surface: 395.64	Negative charged surface: 277.269	Volume: 369.75
Hydrophobic surface: 496.373	Hydrophilic surface: 176.536

Pharmacophoric Properties
Hydrogen bond donors: 1	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.