MMsINC Database Search


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MMsINC code: MMs03038498

Type: Neutral
Formula: C₂₂H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c([nH]c(-c3ccc(cc3)C(C)C)c2C=O)cc1

InChI:

InChI=1/C22H26N2O3S/c1-5-24(6-2)28(26,27)18-11-12-21-19(13-18)20(14-25)22(23-21)17-9-7-16(8-10-17)15(3)4/h7-15,23H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6759 kcal/mol

Physical Properties
Molecular Weight: 398.527 g/mol	logS: -6.14841	SlogP: 4.8013	Reactive groups: 1

Topological Properties
Globularity: 0.0443229	Sterimol/B1: 2.49944	Sterimol/B2: 2.5388	Sterimol/B3: 5.36899
Sterimol/B4: 7.01573	Sterimol/L: 20.1906

Surface and Volume Properties
Accessible surface: 660.61	Positive charged surface: 409.811	Negative charged surface: 246.27	Volume: 386.5
Hydrophobic surface: 460.996	Hydrophilic surface: 199.614

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.