MMsINC Database Search


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MMsINC code: MMs02032543

Type: Neutral
Formula: C₂₂H₂₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CCCC)c1cc2c3N(CCCc3c1)C(=O)C2C

InChI:

InChI=1/C22H26N2O3S/c1-3-4-6-16-8-10-18(11-9-16)23-28(26,27)19-13-17-7-5-12-24-21(17)20(14-19)15(2)22(24)25/h8-11,13-15,23H,3-7,12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2133 kcal/mol

Physical Properties
Molecular Weight: 398.527 g/mol	logS: -5.93368	SlogP: 4.22624	Reactive groups: 0

Topological Properties
Globularity: 0.125001	Sterimol/B1: 4.04438	Sterimol/B2: 4.82279	Sterimol/B3: 5.62615
Sterimol/B4: 6.50025	Sterimol/L: 17.8399

Surface and Volume Properties
Accessible surface: 662.88	Positive charged surface: 441.006	Negative charged surface: 221.874	Volume: 379.125
Hydrophobic surface: 500.021	Hydrophilic surface: 162.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.