MMsINC Database Search


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MMsINC code: MMs02153729

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S₂

SMILES:

s1c(ccc1S(=O)(=O)NCCc1ccccc1)CNC(=O)c1ccccc1

InChI:

InChI=1/C20H20N2O3S2/c23-20(17-9-5-2-6-10-17)21-15-18-11-12-19(26-18)27(24,25)22-14-13-16-7-3-1-4-8-16/h1-12,22H,13-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2782 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -5.08419	SlogP: 3.46547	Reactive groups: 0

Topological Properties
Globularity: 0.0553993	Sterimol/B1: 2.5031	Sterimol/B2: 3.49228	Sterimol/B3: 4.51188
Sterimol/B4: 9.1619	Sterimol/L: 19.2959

Surface and Volume Properties
Accessible surface: 685.477	Positive charged surface: 352.11	Negative charged surface: 333.367	Volume: 363.75
Hydrophobic surface: 552.128	Hydrophilic surface: 133.349

Pharmacophoric Properties
Hydrogen bond donors: 2	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.