MMsINC Database Search


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MMsINC code: MMs01239018

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H22N2O3S/c25-22(23-21-10-6-8-17-7-2-3-9-20(17)21)18-11-13-19(14-12-18)28(26,27)24-15-4-1-5-16-24/h2-3,6-14H,1,4-5,15-16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2873 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.90046	SlogP: 4.2667	Reactive groups: 0

Topological Properties
Globularity: 0.0393494	Sterimol/B1: 2.88039	Sterimol/B2: 3.88605	Sterimol/B3: 4.27727
Sterimol/B4: 6.93317	Sterimol/L: 19.5071

Surface and Volume Properties
Accessible surface: 642.94	Positive charged surface: 366.787	Negative charged surface: 265.796	Volume: 366.875
Hydrophobic surface: 556.243	Hydrophilic surface: 86.697

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.