MMsINC Database Search


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MMsINC code: MMs01234954

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)Cc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C22H24N2O3S/c1-3-24(4-2)28(26,27)20-14-12-19(13-15-20)23-22(25)16-18-10-7-9-17-8-5-6-11-21(17)18/h5-15H,3-4,16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0681 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -5.8622	SlogP: 4.05147	Reactive groups: 0

Topological Properties
Globularity: 0.0752814	Sterimol/B1: 2.79229	Sterimol/B2: 3.15416	Sterimol/B3: 5.82801
Sterimol/B4: 6.14462	Sterimol/L: 18.264

Surface and Volume Properties
Accessible surface: 655.957	Positive charged surface: 390.718	Negative charged surface: 258.359	Volume: 378.125
Hydrophobic surface: 529.621	Hydrophilic surface: 126.336

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.