MMsINC Database Search


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MMsINC code: MMs00856989

Type: Neutral
Formula: C₂₂H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2cc3c(n(C)c(C)c3C)cc2)cc1

InChI:

InChI=1/C22H25N3O3S/c1-15-16(2)24(3)21-11-6-17(14-20(15)21)22(26)23-18-7-9-19(10-8-18)29(27,28)25-12-4-5-13-25/h6-11,14H,4-5,12-13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2221 kcal/mol

Physical Properties
Molecular Weight: 411.526 g/mol	logS: -4.47858	SlogP: 4.19114	Reactive groups: 0

Topological Properties
Globularity: 0.0339053	Sterimol/B1: 1.969	Sterimol/B2: 4.27744	Sterimol/B3: 4.497
Sterimol/B4: 7.14331	Sterimol/L: 20.8319

Surface and Volume Properties
Accessible surface: 687.699	Positive charged surface: 432.805	Negative charged surface: 249.089	Volume: 388.75
Hydrophobic surface: 585.562	Hydrophilic surface: 102.137

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.