MMsINC Database Search


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MMsINC code: MMs00174659

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S₂

SMILES:

S1c2c(N(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)C1=O)cccc2

InChI:

InChI=1/C20H21N3O4S2/c24-19(14-23-17-6-2-3-7-18(17)28-20(23)25)21-15-8-10-16(11-9-15)29(26,27)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5688 kcal/mol

Physical Properties
Molecular Weight: 431.537 g/mol	logS: -4.77561	SlogP: 3.532	Reactive groups: 0

Topological Properties
Globularity: 0.0620371	Sterimol/B1: 2.54302	Sterimol/B2: 3.18933	Sterimol/B3: 5.41912
Sterimol/B4: 6.51929	Sterimol/L: 19.5231

Surface and Volume Properties
Accessible surface: 672.165	Positive charged surface: 383.224	Negative charged surface: 288.941	Volume: 377.625
Hydrophobic surface: 485.971	Hydrophilic surface: 186.194

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.