MMsINC Database Search


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MMsINC code: MMs02529706

Type: Neutral
Formula: C₂₂H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OC)c1c2c(nccc2)c(OCC)cc1

InChI:

InChI=1/C22H25N3O4S/c1-3-29-20-10-11-21(17-7-6-12-23-22(17)20)30(26,27)25-15-13-24(14-16-25)18-8-4-5-9-19(18)28-2/h4-12H,3,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.12 kcal/mol

Physical Properties
Molecular Weight: 427.525 g/mol	logS: -4.18554	SlogP: 3.153	Reactive groups: 0

Topological Properties
Globularity: 0.105276	Sterimol/B1: 2.39924	Sterimol/B2: 4.57998	Sterimol/B3: 5.54849
Sterimol/B4: 6.49892	Sterimol/L: 19.7801

Surface and Volume Properties
Accessible surface: 686.083	Positive charged surface: 480.185	Negative charged surface: 202.363	Volume: 393.5
Hydrophobic surface: 572.555	Hydrophilic surface: 113.528

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.