MMsINC Database Search


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MMsINC code: MMs01990913

Type: Neutral
Formula: C₂₂H₂₉N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(cc1)C1CCCCC1)c1ccc(N)cc1

InChI:

InChI=1/C22H29N3O2S/c23-20-8-12-22(13-9-20)28(26,27)25-16-14-24(15-17-25)21-10-6-19(7-11-21)18-4-2-1-3-5-18/h6-13,18H,1-5,14-17,23H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.52 kcal/mol

Physical Properties
Molecular Weight: 399.559 g/mol	logS: -5.83789	SlogP: 3.8274	Reactive groups: 0

Topological Properties
Globularity: 0.0848608	Sterimol/B1: 2.43026	Sterimol/B2: 3.5073	Sterimol/B3: 5.07831
Sterimol/B4: 7.86348	Sterimol/L: 16.8349

Surface and Volume Properties
Accessible surface: 662.057	Positive charged surface: 456.355	Negative charged surface: 205.702	Volume: 388.625
Hydrophobic surface: 531.131	Hydrophilic surface: 130.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.